(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid

C18H17ClO4 — CID 22681917

IUPAC(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCCOc1c(Cl)cc(/C=C(\C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C18H17ClO4/c1-3-23-17-15(19)10-12(11-16(17)22-2)9-14(18(20)21)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,20,21)/b14-9-
InChIKeySTGNURWIYGNMCL-ZROIWOOFSA-N
MW332.78 g/mol
LogP4.37
Rot. Bonds6

About (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid

(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid (PubChem CID 22681917) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
PubChem CID22681917
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCCOc1c(Cl)cc(/C=C(\C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C18H17ClO4/c1-3-23-17-15(19)10-12(11-16(17)22-2)9-14(18(20)21)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,20,21)/b14-9-
InChIKeySTGNURWIYGNMCL-ZROIWOOFSA-N
XLogP4.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.37
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-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 22680887
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 112720011
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83953085
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209986
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(3,4-dimethylphenyl)prop-2-enoic acid
CID 83953009
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine
CID 79322613
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid (CID 22681917) is (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid is CCOc1c(Cl)cc(/C=C(\C(=O)O)c2ccccc2)cc1OC.
What is the InChIKey of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is STGNURWIYGNMCL-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-3-23-17-15(19)10-12(11-16(17)22-2)9-14(18(20)21)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,20,21)/b14-9-.
What are the key properties of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid?
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid has a molecular weight of 332.78 g/mol, XLogP of 4.37, 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-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 22681917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).