(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid

C18H17ClO3 — CID 83953226

IUPAC(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C=C(\C(=O)O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClO3/c1-3-12-4-6-13(7-5-12)10-15(18(20)21)14-8-9-17(22-2)16(19)11-14/h4-11H,3H2,1-2H3,(H,20,21)/b15-10-
InChIKeyZMZFZECXFOXKQQ-GDNBJRDFSA-N
MW316.78 g/mol
LogP4.54
Rot. Bonds5

About (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid

(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid (PubChem CID 83953226) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
PubChem CID83953226
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C=C(\C(=O)O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClO3/c1-3-12-4-6-13(7-5-12)10-15(18(20)21)14-8-9-17(22-2)16(19)11-14/h4-11H,3H2,1-2H3,(H,20,21)/b15-10-
InChIKeyZMZFZECXFOXKQQ-GDNBJRDFSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 112720011
(Z)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952468
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)prop-2-enoic acid
CID 83955993
(Z)-2-(4-ethylphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83953907
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(2-chlorophenyl)prop-2-enoic acid
CID 83954282
(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
CID 125466600
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(3,4-dimethylphenyl)prop-2-enoic acid
CID 83953009
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
CID 1421836
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952301

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid (CID 83953226) is (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid is CCc1ccc(/C=C(\C(=O)O)c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid?
The InChIKey is ZMZFZECXFOXKQQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-3-12-4-6-13(7-5-12)10-15(18(20)21)14-8-9-17(22-2)16(19)11-14/h4-11H,3H2,1-2H3,(H,20,21)/b15-10-.
What are the key properties of (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid?
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid has a molecular weight of 316.78 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83953226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).