(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid

C16H12Cl2O4 — CID 83953085

IUPAC(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1c(Cl)cc(/C=C(\C(=O)O)c2cccc(O)c2)cc1Cl
InChIInChI=1S/C16H12Cl2O4/c1-22-15-13(17)6-9(7-14(15)18)5-12(16(20)21)10-3-2-4-11(19)8-10/h2-8,19H,1H3,(H,20,21)/b12-5-
InChIKeyCEZJAHUBCJWKAY-XGICHPGQSA-N
MW339.17 g/mol
LogP4.33
Rot. Bonds4

About (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid

(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid (PubChem CID 83953085) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
PubChem CID83953085
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Name(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1c(Cl)cc(/C=C(\C(=O)O)c2cccc(O)c2)cc1Cl
InChIInChI=1S/C16H12Cl2O4/c1-22-15-13(17)6-9(7-14(15)18)5-12(16(20)21)10-3-2-4-11(19)8-10/h2-8,19H,1H3,(H,20,21)/b12-5-
InChIKeyCEZJAHUBCJWKAY-XGICHPGQSA-N
XLogP4.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83950818
(Z)-3-(3-hydroxy-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83950599
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
(Z)-3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83950730
(Z)-2-(3-hydroxyphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
CID 83951696
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 112720011
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952301
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)prop-2-enoic acid
CID 83955993
3-(3-chloro-4-hydroxyphenyl)-2-phenylprop-2-enoic acid
CID 76914513

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid (CID 83953085) is (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid is COc1c(Cl)cc(/C=C(\C(=O)O)c2cccc(O)c2)cc1Cl.
What is the InChIKey of (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is CEZJAHUBCJWKAY-XGICHPGQSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c1-22-15-13(17)6-9(7-14(15)18)5-12(16(20)21)10-3-2-4-11(19)8-10/h2-8,19H,1H3,(H,20,21)/b12-5-.
What are the key properties of (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid?
(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 339.17 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 83953085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).