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

C48H40N6O8 — CID 136854839

IUPACmethyl 3-[[3-[[2,3-diethyl-4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
SMILESCCc1c(NC(=O)c2cc3ccccc3c(/N=N/c3cccc(C(=O)OC)c3)c2O)ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cccc(C(=O)OC)c3)c2O)c1CC
InChIInChI=1S/C48H40N6O8/c1-5-33-34(6-2)40(50-46(58)38-26-28-14-8-10-20-36(28)42(44(38)56)54-52-32-18-12-16-30(24-32)48(60)62-4)22-21-39(33)49-45(57)37-25-27-13-7-9-19-35(27)41(43(37)55)53-51-31-17-11-15-29(23-31)47(59)61-3/h7-26,55-56H,5-6H2,1-4H3,(H,49,57)(H,50,58)/b53-51+,54-52+
InChIKeyBSGIPBWLHBWCFU-NQOGYPPHSA-N
MW828.88 g/mol
LogP11.44
Rot. Bonds12

About 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

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 (PubChem CID 136854839) has the molecular formula C48H40N6O8 and a molecular weight of 828.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[[3-[[2,3-diethyl-4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
PubChem CID136854839
Molecular FormulaC48H40N6O8
Molecular Weight828.88 g/mol
Exact Mass828.29
IUPAC Namemethyl 3-[[3-[[2,3-diethyl-4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
SMILESCCc1c(NC(=O)c2cc3ccccc3c(/N=N/c3cccc(C(=O)OC)c3)c2O)ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cccc(C(=O)OC)c3)c2O)c1CC
InChIInChI=1S/C48H40N6O8/c1-5-33-34(6-2)40(50-46(58)38-26-28-14-8-10-20-36(28)42(44(38)56)54-52-32-18-12-16-30(24-32)48(60)62-4)22-21-39(33)49-45(57)37-25-27-13-7-9-19-35(27)41(43(37)55)53-51-31-17-11-15-29(23-31)47(59)61-3/h7-26,55-56H,5-6H2,1-4H3,(H,49,57)(H,50,58)/b53-51+,54-52+
InChIKeyBSGIPBWLHBWCFU-NQOGYPPHSA-N
XLogP11.44
TPSA200.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.88
LogP ≤ 511.44
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-[[3-[[2,3-diethyl-4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate with MolForge

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Related Compounds

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
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
3-chloro-5-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856035
3-chloro-5-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856006
4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 17740
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate
CID 136854397
4-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]phthalic acid
CID 135783962
N-[2,5-diethyl-4-[[3-hydroxy-4-[[2-methoxy-3-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[[2-methoxy-3-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 177438647
4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 3019188
4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856257
4-[(4-benzamido-3,5-dimethoxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 177440661

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(NC(=O)c2cc3ccccc3c(/N=N/c3cccc(C(=O)OC)c3)c2O)ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cccc(C(=O)OC)c3)c2O)c1CC.
What is the InChIKey of 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?
The InChIKey is BSGIPBWLHBWCFU-NQOGYPPHSA-N. The full InChI is InChI=1S/C48H40N6O8/c1-5-33-34(6-2)40(50-46(58)38-26-28-14-8-10-20-36(28)42(44(38)56)54-52-32-18-12-16-30(24-32)48(60)62-4)22-21-39(33)49-45(57)37-25-27-13-7-9-19-35(27)41(43(37)55)53-51-31-17-11-15-29(23-31)47(59)61-3/h7-26,55-56H,5-6H2,1-4H3,(H,49,57)(H,50,58)/b53-51+,54-52+.
What are the key properties of 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?
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 has a molecular weight of 828.88 g/mol, XLogP of 11.44, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136854839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).