[4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate

C31H22N4O8 — CID 23857665

IUPAC[4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(NCc1ccccc1)c1cc([N+](=O)[O-])c(Nc2ccc(OC(=O)c3cc4ccccc4cc3O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C31H22N4O8/c36-28-17-21-9-5-4-8-20(21)14-25(28)31(38)43-24-12-10-23(11-13-24)33-29-26(34(39)40)15-22(16-27(29)35(41)42)30(37)32-18-19-6-2-1-3-7-19/h1-17,33,36H,18H2,(H,32,37)
InChIKeyADOQWKZZJQNDKF-UHFFFAOYSA-N
MW578.54 g/mol
LogP6.25
Rot. Bonds9

About [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate

[4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 23857665) has the molecular formula C31H22N4O8 and a molecular weight of 578.54 g/mol. Its IUPAC name is [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID23857665
Molecular FormulaC31H22N4O8
Molecular Weight578.54 g/mol
Exact Mass578.14
IUPAC Name[4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(NCc1ccccc1)c1cc([N+](=O)[O-])c(Nc2ccc(OC(=O)c3cc4ccccc4cc3O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C31H22N4O8/c36-28-17-21-9-5-4-8-20(21)14-25(28)31(38)43-24-12-10-23(11-13-24)33-29-26(34(39)40)15-22(16-27(29)35(41)42)30(37)32-18-19-6-2-1-3-7-19/h1-17,33,36H,18H2,(H,32,37)
InChIKeyADOQWKZZJQNDKF-UHFFFAOYSA-N
XLogP6.25
TPSA173.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3,4-dihydroxy-5-nitrobenzamide
CID 18990399
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3,5-dinitrobenzamide
CID 4296325
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide
CID 175444405
[4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate
CID 88521091
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054
N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide
CID 67181627

Frequently Asked Questions

What is the IUPAC name of [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate (CID 23857665) is [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate is O=C(NCc1ccccc1)c1cc([N+](=O)[O-])c(Nc2ccc(OC(=O)c3cc4ccccc4cc3O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is ADOQWKZZJQNDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O8/c36-28-17-21-9-5-4-8-20(21)14-25(28)31(38)43-24-12-10-23(11-13-24)33-29-26(34(39)40)15-22(16-27(29)35(41)42)30(37)32-18-19-6-2-1-3-7-19/h1-17,33,36H,18H2,(H,32,37).
What are the key properties of [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate?
[4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 578.54 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 23857665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).