dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate

C32H34N2O12S2 — CID 122393646

IUPACdimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCOCCS/C(C#N)=C(/C#N)SCCOCCOc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C32H34N2O12S2/c1-39-29(35)21-13-22(30(36)40-2)16-25(15-21)45-7-5-43-9-11-47-27(19-33)28(20-34)48-12-10-44-6-8-46-26-17-23(31(37)41-3)14-24(18-26)32(38)42-4/h13-18H,5-12H2,1-4H3/b28-27-
InChIKeyVCCMZCKNRSEVRQ-DQSJHHFOSA-N
MW702.76 g/mol
LogP4.05
Rot. Bonds20

About dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate

dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate (PubChem CID 122393646) has the molecular formula C32H34N2O12S2 and a molecular weight of 702.76 g/mol. Its IUPAC name is dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate
PubChem CID122393646
Molecular FormulaC32H34N2O12S2
Molecular Weight702.76 g/mol
Exact Mass702.16
IUPAC Namedimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCOCCS/C(C#N)=C(/C#N)SCCOCCOc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C32H34N2O12S2/c1-39-29(35)21-13-22(30(36)40-2)16-25(15-21)45-7-5-43-9-11-47-27(19-33)28(20-34)48-12-10-44-6-8-46-26-17-23(31(37)41-3)14-24(18-26)32(38)42-4/h13-18H,5-12H2,1-4H3/b28-27-
InChIKeyVCCMZCKNRSEVRQ-DQSJHHFOSA-N
XLogP4.05
TPSA189.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
CID 170984662
1-[3-acetyl-5-[2-[2-[2-(3,5-diacetylphenoxy)ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 176917432
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
dimethyl 5-[2-(2-chlorophenoxy)ethoxy]benzene-1,3-dicarboxylate
CID 17391117
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate (CID 122393646) is dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCOCCS/C(C#N)=C(/C#N)SCCOCCOc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate?
The InChIKey is VCCMZCKNRSEVRQ-DQSJHHFOSA-N. The full InChI is InChI=1S/C32H34N2O12S2/c1-39-29(35)21-13-22(30(36)40-2)16-25(15-21)45-7-5-43-9-11-47-27(19-33)28(20-34)48-12-10-44-6-8-46-26-17-23(31(37)41-3)14-24(18-26)32(38)42-4/h13-18H,5-12H2,1-4H3/b28-27-.
What are the key properties of dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 702.76 g/mol, XLogP of 4.05, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 122393646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).