(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid

C19H19ClO4 — CID 112720011

IUPAC(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C(=C/c2cc(Cl)c(OC)c(OC)c2)C(=O)O)cc1
InChIInChI=1S/C19H19ClO4/c1-4-12-5-7-14(8-6-12)15(19(21)22)9-13-10-16(20)18(24-3)17(11-13)23-2/h5-11H,4H2,1-3H3,(H,21,22)/b15-9-
InChIKeyDTCJTOBXOBBRDK-DHDCSXOGSA-N
MW346.81 g/mol
LogP4.54
Rot. Bonds6

About (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid

(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid (PubChem CID 112720011) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
PubChem CID112720011
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C(=C/c2cc(Cl)c(OC)c(OC)c2)C(=O)O)cc1
InChIInChI=1S/C19H19ClO4/c1-4-12-5-7-14(8-6-12)15(19(21)22)9-13-10-16(20)18(24-3)17(11-13)23-2/h5-11H,4H2,1-3H3,(H,21,22)/b15-9-
InChIKeyDTCJTOBXOBBRDK-DHDCSXOGSA-N
XLogP4.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
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-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226
(Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 22680887
(Z)-2-(4-ethylphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83953907
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
(Z)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
(Z)-3-(2,3-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 83951414
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206
(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
CID 125466600
(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83953085
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
(E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 141130025

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid (CID 112720011) is (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid is CCc1ccc(/C(=C/c2cc(Cl)c(OC)c(OC)c2)C(=O)O)cc1.
What is the InChIKey of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid?
The InChIKey is DTCJTOBXOBBRDK-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-4-12-5-7-14(8-6-12)15(19(21)22)9-13-10-16(20)18(24-3)17(11-13)23-2/h5-11H,4H2,1-3H3,(H,21,22)/b15-9-.
What are the key properties of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid?
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid has a molecular weight of 346.81 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 112720011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).