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

C16H12ClFO3 — CID 83952468

IUPAC(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2cccc(F)c2)C(=O)O)cc1Cl
InChIInChI=1S/C16H12ClFO3/c1-21-15-6-5-11(9-14(15)17)13(16(19)20)8-10-3-2-4-12(18)7-10/h2-9H,1H3,(H,19,20)/b13-8-
InChIKeySXECEJJFSMMZNU-JYRVWZFOSA-N
MW306.72 g/mol
LogP4.11
Rot. Bonds4

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

(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid (PubChem CID 83952468) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is (Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
PubChem CID83952468
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2cccc(F)c2)C(=O)O)cc1Cl
InChIInChI=1S/C16H12ClFO3/c1-21-15-6-5-11(9-14(15)17)13(16(19)20)8-10-3-2-4-12(18)7-10/h2-9H,1H3,(H,19,20)/b13-8-
InChIKeySXECEJJFSMMZNU-JYRVWZFOSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 54.11
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)-2-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)prop-2-enoic acid
CID 83955993
(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952414
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226
(Z)-3-(3-fluorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83952444
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(2-chlorophenyl)prop-2-enoic acid
CID 83954282
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
(Z)-3-(3-fluorophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83952465
(Z)-2-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952457
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7628193
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
(Z)-3-(2-chloro-6-fluorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952941
(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-(3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid (CID 83952468) is (Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid is COc1ccc(/C(=C/c2cccc(F)c2)C(=O)O)cc1Cl.
What is the InChIKey of (Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid?
The InChIKey is SXECEJJFSMMZNU-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H12ClFO3/c1-21-15-6-5-11(9-14(15)17)13(16(19)20)8-10-3-2-4-12(18)7-10/h2-9H,1H3,(H,19,20)/b13-8-.
What are the key properties of (Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid?
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid has a molecular weight of 306.72 g/mol, XLogP of 4.11, 4 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-(3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 83952468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).