(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid

C17H14ClFO4 — CID 83952935

IUPAC(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(OC)c(/C(=C/c2c(F)cccc2Cl)C(=O)O)c1
InChIInChI=1S/C17H14ClFO4/c1-22-10-6-7-16(23-2)11(8-10)12(17(20)21)9-13-14(18)4-3-5-15(13)19/h3-9H,1-2H3,(H,20,21)/b12-9-
InChIKeyCGSMGGZIAQRJSZ-XFXZXTDPSA-N
MW336.75 g/mol
LogP4.12
Rot. Bonds5

About (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid

(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 83952935) has the molecular formula C17H14ClFO4 and a molecular weight of 336.75 g/mol. Its IUPAC name is (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID83952935
Molecular FormulaC17H14ClFO4
Molecular Weight336.75 g/mol
Exact Mass336.06
IUPAC Name(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(OC)c(/C(=C/c2c(F)cccc2Cl)C(=O)O)c1
InChIInChI=1S/C17H14ClFO4/c1-22-10-6-7-16(23-2)11(8-10)12(17(20)21)9-13-14(18)4-3-5-15(13)19/h3-9H,1-2H3,(H,20,21)/b12-9-
InChIKeyCGSMGGZIAQRJSZ-XFXZXTDPSA-N
XLogP4.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 54.12
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-(2-chloro-6-fluorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952941
(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83952932
(Z)-2-(2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950731
(3-chloro-2-fluorophenyl)-(2,5-dimethoxyphenyl)methanone
CID 64714149
(Z)-2-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 83956223
(Z)-3-(2-chloro-6-fluorophenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83952947
(2-chlorophenyl)-(2,5-dimethoxyphenyl)methanone
CID 623894
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
(Z)-3-(2,6-dichlorophenyl)-2-(2,4-dimethylphenyl)prop-2-enoic acid
CID 83955455
(Z)-2-(5-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950746
(E)-3-(2,6-difluorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 17391329

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid (CID 83952935) is (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(OC)c(/C(=C/c2c(F)cccc2Cl)C(=O)O)c1.
What is the InChIKey of (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is CGSMGGZIAQRJSZ-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H14ClFO4/c1-22-10-6-7-16(23-2)11(8-10)12(17(20)21)9-13-14(18)4-3-5-15(13)19/h3-9H,1-2H3,(H,20,21)/b12-9-.
What are the key properties of (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid?
(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 336.75 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 83952935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).