2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide

C22H17ClN4O6 — CID 3923185

IUPAC2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c1O
InChIInChI=1S/C22H17ClN4O6/c1-33-19-11-16(27(31)32)10-14(20(19)28)12-24-26-21(29)13-6-8-15(9-7-13)25-22(30)17-4-2-3-5-18(17)23/h2-12,28H,1H3,(H,25,30)(H,26,29)
InChIKeyAUTFNAXIKIBVRB-UHFFFAOYSA-N
MW468.85 g/mol
LogP3.98
Rot. Bonds7

About 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 3923185) has the molecular formula C22H17ClN4O6 and a molecular weight of 468.85 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID3923185
Molecular FormulaC22H17ClN4O6
Molecular Weight468.85 g/mol
Exact Mass468.08
IUPAC Name2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c1O
InChIInChI=1S/C22H17ClN4O6/c1-33-19-11-16(27(31)32)10-14(20(19)28)12-24-26-21(29)13-6-8-15(9-7-13)25-22(30)17-4-2-3-5-18(17)23/h2-12,28H,1H3,(H,25,30)(H,26,29)
InChIKeyAUTFNAXIKIBVRB-UHFFFAOYSA-N
XLogP3.98
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
2-chloro-N-[4-[[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 1246601
2-amino-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 136926351
2-(2-chlorophenoxy)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 4006296
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818924
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
2-chloro-N-[3-[[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136897253
N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 171134368
1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3616787
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173958
[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 3923185) is 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide is COc1cc([N+](=O)[O-])cc(C=NNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c1O.
What is the InChIKey of 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is AUTFNAXIKIBVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O6/c1-33-19-11-16(27(31)32)10-14(20(19)28)12-24-26-21(29)13-6-8-15(9-7-13)25-22(30)17-4-2-3-5-18(17)23/h2-12,28H,1H3,(H,25,30)(H,26,29).
What are the key properties of 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 468.85 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 3923185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).