methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate

C118H100N4O20S3 — CID 58703883

IUPACmethyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate
SMILES[C-]#[N+]/C(=C\c1cc[n+](CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(CCC(=O)Nc6ccc7c(c6)C(=O)C7)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(C(C)(CCC(=O)OC)c%10ccc(OC)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1)c1ccc([C-](C#N)C(=O)OC)cc1
InChIInChI=1S/C118H100N4O20S3/c1-79-9-51-102(52-10-79)143(128,129)103-53-41-97(42-54-103)141-95-37-24-88(25-38-95)118(4,70-65-114(126)137-74-73-122-71-66-80(67-72-122)75-110(120-5)82-13-11-81(12-14-82)109(78-119)115(127)136-8)89-26-39-96(40-27-89)142-101-49-61-107(62-50-101)145(132,133)105-57-45-99(46-58-105)139-93-33-20-86(21-34-93)116(2,68-63-112(124)121-90-28-15-83-76-111(123)108(83)77-90)85-18-31-92(32-19-85)138-98-43-55-104(56-44-98)144(130,131)106-59-47-100(48-60-106)140-94-35-22-87(23-36-94)117(3,69-64-113(125)135-7)84-16-29-91(134-6)30-17-84/h9-62,66-67,71-72,75,77H,63-65,68-70,73-74,76H2,1-4,6-8H3,(H,121,124)/b110-75-
InChIKeyCVGZAVWRWHGADJ-YCGUSJPSSA-N
MW1990.31 g/mol
LogP23.84
Rot. Bonds40

About methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate

methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate (PubChem CID 58703883) has the molecular formula C118H100N4O20S3 and a molecular weight of 1990.31 g/mol. Its IUPAC name is methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate
PubChem CID58703883
Molecular FormulaC118H100N4O20S3
Molecular Weight1990.31 g/mol
Exact Mass1988.61
IUPAC Namemethyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate
SMILES[C-]#[N+]/C(=C\c1cc[n+](CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(CCC(=O)Nc6ccc7c(c6)C(=O)C7)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(C(C)(CCC(=O)OC)c%10ccc(OC)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1)c1ccc([C-](C#N)C(=O)OC)cc1
InChIInChI=1S/C118H100N4O20S3/c1-79-9-51-102(52-10-79)143(128,129)103-53-41-97(42-54-103)141-95-37-24-88(25-38-95)118(4,70-65-114(126)137-74-73-122-71-66-80(67-72-122)75-110(120-5)82-13-11-81(12-14-82)109(78-119)115(127)136-8)89-26-39-96(40-27-89)142-101-49-61-107(62-50-101)145(132,133)105-57-45-99(46-58-105)139-93-33-20-86(21-34-93)116(2,68-63-112(124)121-90-28-15-83-76-111(123)108(83)77-90)85-18-31-92(32-19-85)138-98-43-55-104(56-44-98)144(130,131)106-59-47-100(48-60-106)140-94-35-22-87(23-36-94)117(3,69-64-113(125)135-7)84-16-29-91(134-6)30-17-84/h9-62,66-67,71-72,75,77H,63-65,68-70,73-74,76H2,1-4,6-8H3,(H,121,124)/b110-75-
InChIKeyCVGZAVWRWHGADJ-YCGUSJPSSA-N
XLogP23.84
TPSA314.90 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001990.31
LogP ≤ 523.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate
CID 58703884
2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
CID 89077207
2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
CID 89077211
2-[4-[2-[4-(1-Cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
CID 91167684
N-benzyl-2,2-dimethylpropanamide;N-tert-butyl-2,2-dimethylpropanamide;1-tert-butylsulfonylbutane;1-tert-butylsulfonyl-4-methylbenzene;N-cyclohexyl-2,2-dimethylpropanamide;3,3-dimethylbutoxymethylbenzene;3,3-dimethylbutylbenzene;3,3-dimethylbutylcyclohexane;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-4-methylbenzene;2,2-dimethylheptane;5,5-dimethylhexan-2-ylbenzene;4,4-dimethylpentylbenzene;N-(3,5-dimethylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-1-phenylpropan-1-one;3-(2,2-dimethylpropanoyl)benzonitrile;2,2-dimethyl-1-pyridin-4-ylpropan-1-one;2,2,5,5-tetramethylhexane;2,2,5,5-tetramethylhexan-3-one
CID 160801032
2-[4-[2-[4-(1-Cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate;methyl 4-(4-methoxyphenyl)-4-[4-[4-[4-[4-[2-(4-methoxyphenyl)-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanoate
CID 161618326

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate?
The IUPAC name of methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate (CID 58703883) is methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate.
What is the SMILES notation for methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate?
The canonical SMILES for methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate is [C-]#[N+]/C(=C\c1cc[n+](CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(CCC(=O)Nc6ccc7c(c6)C(=O)C7)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(C(C)(CCC(=O)OC)c%10ccc(OC)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1)c1ccc([C-](C#N)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate?
The InChIKey is CVGZAVWRWHGADJ-YCGUSJPSSA-N. The full InChI is InChI=1S/C118H100N4O20S3/c1-79-9-51-102(52-10-79)143(128,129)103-53-41-97(42-54-103)141-95-37-24-88(25-38-95)118(4,70-65-114(126)137-74-73-122-71-66-80(67-72-122)75-110(120-5)82-13-11-81(12-14-82)109(78-119)115(127)136-8)89-26-39-96(40-27-89)142-101-49-61-107(62-50-101)145(132,133)105-57-45-99(46-58-105)139-93-33-20-86(21-34-93)116(2,68-63-112(124)121-90-28-15-83-76-111(123)108(83)77-90)85-18-31-92(32-19-85)138-98-43-55-104(56-44-98)144(130,131)106-59-47-100(48-60-106)140-94-35-22-87(23-36-94)117(3,69-64-113(125)135-7)84-16-29-91(134-6)30-17-84/h9-62,66-67,71-72,75,77H,63-65,68-70,73-74,76H2,1-4,6-8H3,(H,121,124)/b110-75-.
What are the key properties of methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate?
methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate has a molecular weight of 1990.31 g/mol, XLogP of 23.84, 40 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate is sourced from PubChem (CID 58703883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).