(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

C17H14ClNO5 — CID 7137602

IUPAC(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)O)ccc1O
InChIInChI=1S/C17H14ClNO5/c1-24-15-9-10(2-7-14(15)20)8-13(17(22)23)19-16(21)11-3-5-12(18)6-4-11/h2-9,20H,1H3,(H,19,21)(H,22,23)/b13-8+
InChIKeyLGNBIPORVODRFR-MDWZMJQESA-N
MW347.75 g/mol
LogP2.91
Rot. Bonds5

About (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (PubChem CID 7137602) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
PubChem CID7137602
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)O)ccc1O
InChIInChI=1S/C17H14ClNO5/c1-24-15-9-10(2-7-14(15)20)8-13(17(22)23)19-16(21)11-3-5-12(18)6-4-11/h2-9,20H,1H3,(H,19,21)(H,22,23)/b13-8+
InChIKeyLGNBIPORVODRFR-MDWZMJQESA-N
XLogP2.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7137633
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
(E)-2-[(4-methylbenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2282303
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
CID 46497618
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792
(Z)-2-(2,5-dichlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83955246
N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787269
(E)-2-[(4-chlorobenzoyl)amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7481722
N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide
CID 4844436
4-chloro-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5061249

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (CID 7137602) is (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is COc1cc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)O)ccc1O.
What is the InChIKey of (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is LGNBIPORVODRFR-MDWZMJQESA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-24-15-9-10(2-7-14(15)20)8-13(17(22)23)19-16(21)11-3-5-12(18)6-4-11/h2-9,20H,1H3,(H,19,21)(H,22,23)/b13-8+.
What are the key properties of (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 347.75 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 7137602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).