4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide

C36H28N4O4 — CID 3019188

IUPAC4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(C)cc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2ccccc12
InChIInChI=1S/C36H28N4O4/c1-22-19-31(32(44-2)21-30(22)38-35(42)24-12-4-3-5-13-24)39-40-33-27-17-9-7-14-25(27)20-28(34(33)41)36(43)37-29-18-10-15-23-11-6-8-16-26(23)29/h3-21,41H,1-2H3,(H,37,43)(H,38,42)/b40-39+
InChIKeyBKTJUYUJVULTRT-XQQUEIPISA-N
MW580.64 g/mol
LogP8.94
Rot. Bonds7

About 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide

4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide (PubChem CID 3019188) has the molecular formula C36H28N4O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
PubChem CID3019188
Molecular FormulaC36H28N4O4
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Name4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(C)cc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2ccccc12
InChIInChI=1S/C36H28N4O4/c1-22-19-31(32(44-2)21-30(22)38-35(42)24-12-4-3-5-13-24)39-40-33-27-17-9-7-14-25(27)20-28(34(33)41)36(43)37-29-18-10-15-23-11-6-8-16-26(23)29/h3-21,41H,1-2H3,(H,37,43)(H,38,42)/b40-39+
InChIKeyBKTJUYUJVULTRT-XQQUEIPISA-N
XLogP8.94
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid
CID 143736889
N-(4-acetamido-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 137119809
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide
CID 135843479
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
3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 136714418
N-[4-(chlorodiazenyl)-5-methoxy-2-methylphenyl]benzamide
CID 50936931
3-hydroxy-N-[3-[3-[[3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenoxy]phenyl]-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 163998747
2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136854917
4-[(4-benzamido-3,5-dimethoxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 177440661
3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide
CID 135843478
4-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856021

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide?
The IUPAC name of 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide (CID 3019188) is 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide.
What is the SMILES notation for 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide?
The canonical SMILES for 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide is COc1cc(NC(=O)c2ccccc2)c(C)cc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2ccccc12.
What is the InChIKey of 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide?
The InChIKey is BKTJUYUJVULTRT-XQQUEIPISA-N. The full InChI is InChI=1S/C36H28N4O4/c1-22-19-31(32(44-2)21-30(22)38-35(42)24-12-4-3-5-13-24)39-40-33-27-17-9-7-14-25(27)20-28(34(33)41)36(43)37-29-18-10-15-23-11-6-8-16-26(23)29/h3-21,41H,1-2H3,(H,37,43)(H,38,42)/b40-39+.
What are the key properties of 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide?
4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide has a molecular weight of 580.64 g/mol, XLogP of 8.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide is sourced from PubChem (CID 3019188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).