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

C24H20ClNO6 — CID 108753921

IUPAC3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClNO6/c1-31-22-12-15(4-10-21(22)32-14-16-2-7-18(25)8-3-16)5-11-23(28)26-19-13-17(24(29)30)6-9-20(19)27/h2-13,27H,14H2,1H3,(H,26,28)(H,29,30)/b11-5+
InChIKeyGSZJYYFNVBKMOH-VZUCSPMQSA-N
MW453.88 g/mol
LogP4.98
Rot. Bonds8

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

3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid (PubChem CID 108753921) has the molecular formula C24H20ClNO6 and a molecular weight of 453.88 g/mol. Its IUPAC name is 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid
PubChem CID108753921
Molecular FormulaC24H20ClNO6
Molecular Weight453.88 g/mol
Exact Mass453.10
IUPAC Name3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClNO6/c1-31-22-12-15(4-10-21(22)32-14-16-2-7-18(25)8-3-16)5-11-23(28)26-19-13-17(24(29)30)6-9-20(19)27/h2-13,27H,14H2,1H3,(H,26,28)(H,29,30)/b11-5+
InChIKeyGSZJYYFNVBKMOH-VZUCSPMQSA-N
XLogP4.98
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 4692182
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2788733
N-(2-bromophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4283730
methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate
CID 4691963
N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 1182771
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 28686572
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185071
N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 2789342
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1194470
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid (CID 108753921) is 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid is COc1cc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid?
The InChIKey is GSZJYYFNVBKMOH-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H20ClNO6/c1-31-22-12-15(4-10-21(22)32-14-16-2-7-18(25)8-3-16)5-11-23(28)26-19-13-17(24(29)30)6-9-20(19)27/h2-13,27H,14H2,1H3,(H,26,28)(H,29,30)/b11-5+.
What are the key properties of 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid?
3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid has a molecular weight of 453.88 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108753921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).