ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate

C48H40N6O8 — CID 136854850

IUPACethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/c1c(O)c(C(=O)Nc2cc(C)c(NC(=O)c3cc4ccccc4c(/N=N/c4ccccc4C(=O)OCC)c3O)cc2C)cc2ccccc12
InChIInChI=1S/C48H40N6O8/c1-5-61-47(59)33-19-11-13-21-37(33)51-53-41-31-17-9-7-15-29(31)25-35(43(41)55)45(57)49-39-23-28(4)40(24-27(39)3)50-46(58)36-26-30-16-8-10-18-32(30)42(44(36)56)54-52-38-22-14-12-20-34(38)48(60)62-6-2/h7-26,55-56H,5-6H2,1-4H3,(H,49,57)(H,50,58)/b53-51+,54-52+
InChIKeyNGEMWVPEOQLLAS-NQOGYPPHSA-N
MW828.88 g/mol
LogP11.71
Rot. Bonds12

About ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate

ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate (PubChem CID 136854850) has the molecular formula C48H40N6O8 and a molecular weight of 828.88 g/mol. Its IUPAC name is ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
PubChem CID136854850
Molecular FormulaC48H40N6O8
Molecular Weight828.88 g/mol
Exact Mass828.29
IUPAC Nameethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/c1c(O)c(C(=O)Nc2cc(C)c(NC(=O)c3cc4ccccc4c(/N=N/c4ccccc4C(=O)OCC)c3O)cc2C)cc2ccccc12
InChIInChI=1S/C48H40N6O8/c1-5-61-47(59)33-19-11-13-21-37(33)51-53-41-31-17-9-7-15-29(31)25-35(43(41)55)45(57)49-39-23-28(4)40(24-27(39)3)50-46(58)36-26-30-16-8-10-18-32(30)42(44(36)56)54-52-38-22-14-12-20-34(38)48(60)62-6-2/h7-26,55-56H,5-6H2,1-4H3,(H,49,57)(H,50,58)/b53-51+,54-52+
InChIKeyNGEMWVPEOQLLAS-NQOGYPPHSA-N
XLogP11.71
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 ≤ 511.71
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 ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate
CID 136854397
4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 3019188
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
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
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-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 136620067
4-chloro-5-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708215
2-chloro-6-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136708169
4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 17740
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855244
4-chloro-5-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate?
The IUPAC name of ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate (CID 136854850) is ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate.
What is the SMILES notation for ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate?
The canonical SMILES for ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate is CCOC(=O)c1ccccc1/N=N/c1c(O)c(C(=O)Nc2cc(C)c(NC(=O)c3cc4ccccc4c(/N=N/c4ccccc4C(=O)OCC)c3O)cc2C)cc2ccccc12.
What is the InChIKey of ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate?
The InChIKey is NGEMWVPEOQLLAS-NQOGYPPHSA-N. The full InChI is InChI=1S/C48H40N6O8/c1-5-61-47(59)33-19-11-13-21-37(33)51-53-41-31-17-9-7-15-29(31)25-35(43(41)55)45(57)49-39-23-28(4)40(24-27(39)3)50-46(58)36-26-30-16-8-10-18-32(30)42(44(36)56)54-52-38-22-14-12-20-34(38)48(60)62-6-2/h7-26,55-56H,5-6H2,1-4H3,(H,49,57)(H,50,58)/b53-51+,54-52+.
What are the key properties of ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate?
ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate has a molecular weight of 828.88 g/mol, XLogP of 11.71, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate is sourced from PubChem (CID 136854850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).