methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate

C46H36N6O8 — CID 136854836

IUPACmethyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate
SMILESCOC(=O)c1cccc(/N=N/c2c(O)c(C(=O)Nc3cc(C)c(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(C(=O)OC)c5)c4O)c(C)c3)cc3ccccc23)c1
InChIInChI=1S/C46H36N6O8/c1-25-19-33(47-43(55)36-23-27-11-5-7-17-34(27)39(41(36)53)51-49-31-15-9-13-29(21-31)45(57)59-3)20-26(2)38(25)48-44(56)37-24-28-12-6-8-18-35(28)40(42(37)54)52-50-32-16-10-14-30(22-32)46(58)60-4/h5-24,53-54H,1-4H3,(H,47,55)(H,48,56)/b51-49+,52-50+
InChIKeyCGPOGIZFNMDUMM-BILXIUEVSA-N
MW800.83 g/mol
LogP10.93
Rot. Bonds10

About methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate

methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate (PubChem CID 136854836) has the molecular formula C46H36N6O8 and a molecular weight of 800.83 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate
PubChem CID136854836
Molecular FormulaC46H36N6O8
Molecular Weight800.83 g/mol
Exact Mass800.26
IUPAC Namemethyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate
SMILESCOC(=O)c1cccc(/N=N/c2c(O)c(C(=O)Nc3cc(C)c(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(C(=O)OC)c5)c4O)c(C)c3)cc3ccccc23)c1
InChIInChI=1S/C46H36N6O8/c1-25-19-33(47-43(55)36-23-27-11-5-7-17-34(27)39(41(36)53)51-49-31-15-9-13-29(21-31)45(57)59-3)20-26(2)38(25)48-44(56)37-24-28-12-6-8-18-35(28)40(42(37)54)52-50-32-16-10-14-30(22-32)46(58)60-4/h5-24,53-54H,1-4H3,(H,47,55)(H,48,56)/b51-49+,52-50+
InChIKeyCGPOGIZFNMDUMM-BILXIUEVSA-N
XLogP10.93
TPSA200.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.83
LogP ≤ 510.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate with MolForge

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Related Compounds

methyl 3-[[3-[[2,3-diethyl-4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
CID 136854839
4-[(4-benzamido-3,5-dimethoxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 177440661
(3,5-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(3,5-dichlorophenoxy)carbonyl-4-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate
CID 136854742
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 136854780
4-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]phthalic acid
CID 135783962
3-hydroxy-4-[[7-[[2-hydroxy-3-[(3-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide
CID 135731626
3-methoxy-N-phenyl-4-phenyldiazenylnaphthalene-2-carboxamide
CID 137389574
N-(3-chlorophenyl)-4-[[7-[[3-[(3-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
CID 135584933
4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 3019188
(2,3-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,3-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate
CID 136854761

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate (CID 136854836) is methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate is COC(=O)c1cccc(/N=N/c2c(O)c(C(=O)Nc3cc(C)c(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(C(=O)OC)c5)c4O)c(C)c3)cc3ccccc23)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate?
The InChIKey is CGPOGIZFNMDUMM-BILXIUEVSA-N. The full InChI is InChI=1S/C46H36N6O8/c1-25-19-33(47-43(55)36-23-27-11-5-7-17-34(27)39(41(36)53)51-49-31-15-9-13-29(21-31)45(57)59-3)20-26(2)38(25)48-44(56)37-24-28-12-6-8-18-35(28)40(42(37)54)52-50-32-16-10-14-30(22-32)46(58)60-4/h5-24,53-54H,1-4H3,(H,47,55)(H,48,56)/b51-49+,52-50+.
What are the key properties of methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate?
methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate has a molecular weight of 800.83 g/mol, XLogP of 10.93, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate is sourced from PubChem (CID 136854836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).