4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid

C16H12ClNO4 — CID 108766495

IUPAC4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid
SMILESO=C(/C=C/c1cccc(Cl)c1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C16H12ClNO4/c17-12-3-1-2-10(8-12)4-7-15(20)18-13-6-5-11(16(21)22)9-14(13)19/h1-9,19H,(H,18,20)(H,21,22)/b7-4+
InChIKeyWQHZPYKBAPFCIR-QPJJXVBHSA-N
MW317.73 g/mol
LogP3.40
Rot. Bonds4

About 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid

4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid (PubChem CID 108766495) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid
PubChem CID108766495
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid
SMILESO=C(/C=C/c1cccc(Cl)c1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C16H12ClNO4/c17-12-3-1-2-10(8-12)4-7-15(20)18-13-6-5-11(16(21)22)9-14(13)19/h1-9,19H,(H,18,20)(H,21,22)/b7-4+
InChIKeyWQHZPYKBAPFCIR-QPJJXVBHSA-N
XLogP3.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 4181979
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
(E)-3-(3-chlorophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 2521630
3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 108766502
4-[(2,6-dichlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 60825182
4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54192223
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
(E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6167581
(E)-N-(4-anilinophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 6028032
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid (CID 108766495) is 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid is O=C(/C=C/c1cccc(Cl)c1)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid?
The InChIKey is WQHZPYKBAPFCIR-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12ClNO4/c17-12-3-1-2-10(8-12)4-7-15(20)18-13-6-5-11(16(21)22)9-14(13)19/h1-9,19H,(H,18,20)(H,21,22)/b7-4+.
What are the key properties of 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid?
4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid has a molecular weight of 317.73 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 108766495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).