5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid

C17H14ClNO4 — CID 28677673

IUPAC5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)cc(C(=O)O)c1O
InChIInChI=1S/C17H14ClNO4/c1-10-8-13(9-14(16(10)21)17(22)23)19-15(20)7-4-11-2-5-12(18)6-3-11/h2-9,21H,1H3,(H,19,20)(H,22,23)/b7-4+
InChIKeyHEHKSBSJEJTMOZ-QPJJXVBHSA-N
MW331.75 g/mol
LogP3.70
Rot. Bonds4

About 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid

5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid (PubChem CID 28677673) has the molecular formula C17H14ClNO4 and a molecular weight of 331.75 g/mol. Its IUPAC name is 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid
PubChem CID28677673
Molecular FormulaC17H14ClNO4
Molecular Weight331.75 g/mol
Exact Mass331.06
IUPAC Name5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)cc(C(=O)O)c1O
InChIInChI=1S/C17H14ClNO4/c1-10-8-13(9-14(16(10)21)17(22)23)19-15(20)7-4-11-2-5-12(18)6-3-11/h2-9,21H,1H3,(H,19,20)(H,22,23)/b7-4+
InChIKeyHEHKSBSJEJTMOZ-QPJJXVBHSA-N
XLogP3.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide
CID 17274650
(E)-3-(4-chlorophenyl)-N-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 82880971
(E)-3-(4-chlorophenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 7925553
(E)-3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692428
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
(E)-N-(3-acetamido-4-methylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 54777513
(E)-N-(4-chloro-3-methylphenyl)-3-phenylprop-2-enamide
CID 59569556
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid (CID 28677673) is 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid is Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)cc(C(=O)O)c1O.
What is the InChIKey of 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is HEHKSBSJEJTMOZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-10-8-13(9-14(16(10)21)17(22)23)19-15(20)7-4-11-2-5-12(18)6-3-11/h2-9,21H,1H3,(H,19,20)(H,22,23)/b7-4+.
What are the key properties of 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid?
5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 331.75 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 28677673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).