4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide

C32H21N3O5 — CID 136912096

IUPAC4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cccc4c3C(=O)c3ccccc3C4=O)c2O)cc1
InChIInChI=1S/C32H21N3O5/c1-40-20-15-13-19(14-16-20)33-32(39)25-17-18-7-2-3-8-21(18)28(31(25)38)35-34-26-12-6-11-24-27(26)30(37)23-10-5-4-9-22(23)29(24)36/h2-17,38H,1H3,(H,33,39)/b35-34+
InChIKeyWRSVKBHDJCVSSF-XAHDOWKMSA-N
MW527.54 g/mol
LogP7.00
Rot. Bonds5

About 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide

4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide (PubChem CID 136912096) has the molecular formula C32H21N3O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
PubChem CID136912096
Molecular FormulaC32H21N3O5
Molecular Weight527.54 g/mol
Exact Mass527.15
IUPAC Name4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cccc4c3C(=O)c3ccccc3C4=O)c2O)cc1
InChIInChI=1S/C32H21N3O5/c1-40-20-15-13-19(14-16-20)33-32(39)25-17-18-7-2-3-8-21(18)28(31(25)38)35-34-26-12-6-11-24-27(26)30(37)23-10-5-4-9-22(23)29(24)36/h2-17,38H,1H3,(H,33,39)/b35-34+
InChIKeyWRSVKBHDJCVSSF-XAHDOWKMSA-N
XLogP7.00
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707947
2-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136707939
2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136707935
2-chloro-4-ethyl-5-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708113
2-chloro-5-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708119
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
N-[3-chloro-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 177482631
5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707911
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
3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 136714418
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
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

Frequently Asked Questions

What is the IUPAC name of 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide?
The IUPAC name of 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide (CID 136912096) is 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide?
The canonical SMILES for 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide is COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cccc4c3C(=O)c3ccccc3C4=O)c2O)cc1.
What is the InChIKey of 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide?
The InChIKey is WRSVKBHDJCVSSF-XAHDOWKMSA-N. The full InChI is InChI=1S/C32H21N3O5/c1-40-20-15-13-19(14-16-20)33-32(39)25-17-18-7-2-3-8-21(18)28(31(25)38)35-34-26-12-6-11-24-27(26)30(37)23-10-5-4-9-22(23)29(24)36/h2-17,38H,1H3,(H,33,39)/b35-34+.
What are the key properties of 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide?
4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 136912096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).