(E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid

C23H16ClN3O7 — CID 10322967

IUPAC(E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H16ClN3O7/c24-17-12-15(27(33)34)7-8-18(17)25-22(30)16-10-13(6-9-20(16)28)11-19(23(31)32)26-21(29)14-4-2-1-3-5-14/h1-12,28H,(H,25,30)(H,26,29)(H,31,32)/b19-11+
InChIKeyBJDZTJQMVFUKHP-YBFXNURJSA-N
MW481.85 g/mol
LogP4.06
Rot. Bonds7

About (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid

(E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid (PubChem CID 10322967) has the molecular formula C23H16ClN3O7 and a molecular weight of 481.85 g/mol. Its IUPAC name is (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid
PubChem CID10322967
Molecular FormulaC23H16ClN3O7
Molecular Weight481.85 g/mol
Exact Mass481.07
IUPAC Name(E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H16ClN3O7/c24-17-12-15(27(33)34)7-8-18(17)25-22(30)16-10-13(6-9-20(16)28)11-19(23(31)32)26-21(29)14-4-2-1-3-5-14/h1-12,28H,(H,25,30)(H,26,29)(H,31,32)/b19-11+
InChIKeyBJDZTJQMVFUKHP-YBFXNURJSA-N
XLogP4.06
TPSA158.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.85
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid 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

N-(2-chloro-4-nitrophenyl)-5-ethenyl-2-hydroxybenzamide
CID 163370469
5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
CID 71312570
(E)-2-benzamido-3-[3-(2-chloro-4-nitrophenoxy)phenyl]prop-2-enoic acid
CID 22148253
N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-(trifluoromethyl)benzamide
CID 155662759
(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
CID 6153397
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-iodobenzamide
CID 169122406
2-aminoethanol;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CID 14992
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158
3-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-nitrobenzamide
CID 5193542
(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid
CID 6209892
N'-benzoyl-2-hydroxy-5-nitrobenzohydrazide
CID 3351512

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid (CID 10322967) is (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid?
The InChIKey is BJDZTJQMVFUKHP-YBFXNURJSA-N. The full InChI is InChI=1S/C23H16ClN3O7/c24-17-12-15(27(33)34)7-8-18(17)25-22(30)16-10-13(6-9-20(16)28)11-19(23(31)32)26-21(29)14-4-2-1-3-5-14/h1-12,28H,(H,25,30)(H,26,29)(H,31,32)/b19-11+.
What are the key properties of (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid has a molecular weight of 481.85 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 10322967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).