N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide

C76H80N2O15 — CID 167646428

IUPACN-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=C)Cc1ccc(OCC(O)COc2ccc3ccc(OCC(O)COc4ccc(CC(=O)C(=C)C)cc4)cc3c2Cc2c(OCC(O)COc3ccc(NC(=O)C(=C)C)cc3)ccc3ccc(OCC(O)COc4ccc(NC(=O)C(=C)C)cc4)cc23)cc1
InChIInChI=1S/C76H80N2O15/c1-47(2)51(9)34-52-10-22-62(23-11-52)87-41-60(81)45-92-73-32-16-54-14-26-66(90-43-58(79)39-86-63-24-12-53(13-25-63)35-72(83)48(3)4)36-68(54)70(73)38-71-69-37-67(91-44-59(80)40-88-64-28-18-56(19-29-64)77-75(84)49(5)6)27-15-55(69)17-33-74(71)93-46-61(82)42-89-65-30-20-57(21-31-65)78-76(85)50(7)8/h10-33,36-37,58-61,79-82H,1,3,5,7,9,34-35,38-46H2,2,4,6,8H3,(H,77,84)(H,78,85)
InChIKeyCAHMMOKFLOXYHU-UHFFFAOYSA-N
MW1261.47 g/mol
LogP12.25
Rot. Bonds36

About N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide

N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide (PubChem CID 167646428) has the molecular formula C76H80N2O15 and a molecular weight of 1261.47 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide
PubChem CID167646428
Molecular FormulaC76H80N2O15
Molecular Weight1261.47 g/mol
Exact Mass1260.56
IUPAC NameN-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=C)Cc1ccc(OCC(O)COc2ccc3ccc(OCC(O)COc4ccc(CC(=O)C(=C)C)cc4)cc3c2Cc2c(OCC(O)COc3ccc(NC(=O)C(=C)C)cc3)ccc3ccc(OCC(O)COc4ccc(NC(=O)C(=C)C)cc4)cc23)cc1
InChIInChI=1S/C76H80N2O15/c1-47(2)51(9)34-52-10-22-62(23-11-52)87-41-60(81)45-92-73-32-16-54-14-26-66(90-43-58(79)39-86-63-24-12-53(13-25-63)35-72(83)48(3)4)36-68(54)70(73)38-71-69-37-67(91-44-59(80)40-88-64-28-18-56(19-29-64)77-75(84)49(5)6)27-15-55(69)17-33-74(71)93-46-61(82)42-89-65-30-20-57(21-31-65)78-76(85)50(7)8/h10-33,36-37,58-61,79-82H,1,3,5,7,9,34-35,38-46H2,2,4,6,8H3,(H,77,84)(H,78,85)
InChIKeyCAHMMOKFLOXYHU-UHFFFAOYSA-N
XLogP12.25
TPSA230.03 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001261.47
LogP ≤ 512.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate
CID 130315555
[3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate
CID 166740512
[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate
CID 135177841
N-[4-[3-(4-ethylphenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 42958085
[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate
CID 134552296
N-[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 51725545
N-[4-[(2S)-3-(2,5-dichlorophenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 51725544
[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate
CID 158632418
2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate
CID 159717917
tris[4-(2-methylprop-2-enoylamino)phenyl] stiborite
CID 172860369
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
N-[4-[(2S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propoxy]phenyl]acetamide
CID 40616157

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide (CID 167646428) is N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide is C=C(C)C(=C)Cc1ccc(OCC(O)COc2ccc3ccc(OCC(O)COc4ccc(CC(=O)C(=C)C)cc4)cc3c2Cc2c(OCC(O)COc3ccc(NC(=O)C(=C)C)cc3)ccc3ccc(OCC(O)COc4ccc(NC(=O)C(=C)C)cc4)cc23)cc1.
What is the InChIKey of N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide?
The InChIKey is CAHMMOKFLOXYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H80N2O15/c1-47(2)51(9)34-52-10-22-62(23-11-52)87-41-60(81)45-92-73-32-16-54-14-26-66(90-43-58(79)39-86-63-24-12-53(13-25-63)35-72(83)48(3)4)36-68(54)70(73)38-71-69-37-67(91-44-59(80)40-88-64-28-18-56(19-29-64)77-75(84)49(5)6)27-15-55(69)17-33-74(71)93-46-61(82)42-89-65-30-20-57(21-31-65)78-76(85)50(7)8/h10-33,36-37,58-61,79-82H,1,3,5,7,9,34-35,38-46H2,2,4,6,8H3,(H,77,84)(H,78,85).
What are the key properties of N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide?
N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide has a molecular weight of 1261.47 g/mol, XLogP of 12.25, 36 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 167646428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).