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

C17H14ClFO2 — CID 83952932

IUPAC(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
SMILESCc1ccc(C)c(/C(=C/c2c(F)cccc2Cl)C(=O)O)c1
InChIInChI=1S/C17H14ClFO2/c1-10-6-7-11(2)12(8-10)13(17(20)21)9-14-15(18)4-3-5-16(14)19/h3-9H,1-2H3,(H,20,21)/b13-9-
InChIKeyGUUWCOLPXJQCGJ-LCYFTJDESA-N
MW304.75 g/mol
LogP4.72
Rot. Bonds3

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

(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid (PubChem CID 83952932) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
PubChem CID83952932
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
SMILESCc1ccc(C)c(/C(=C/c2c(F)cccc2Cl)C(=O)O)c1
InChIInChI=1S/C17H14ClFO2/c1-10-6-7-11(2)12(8-10)13(17(20)21)9-14-15(18)4-3-5-16(14)19/h3-9H,1-2H3,(H,20,21)/b13-9-
InChIKeyGUUWCOLPXJQCGJ-LCYFTJDESA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83952947
(Z)-3-(2,6-dichlorophenyl)-2-(2,4-dimethylphenyl)prop-2-enoic acid
CID 83955455
(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 83952935
(Z)-3-(2-chloro-6-fluorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952941
(Z)-2-(2,5-dimethylphenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954371
(3-chloro-2-fluorophenyl)-(2,5-dimethylphenyl)methanone
CID 64713968
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83953026
(E)-3-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6138272
(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 112720533
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820545
(Z)-3-(4-chlorophenyl)-2-(2,4-dimethylphenyl)prop-2-enoic acid
CID 83954536

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid (CID 83952932) is (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid is Cc1ccc(C)c(/C(=C/c2c(F)cccc2Cl)C(=O)O)c1.
What is the InChIKey of (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
The InChIKey is GUUWCOLPXJQCGJ-LCYFTJDESA-N. The full InChI is InChI=1S/C17H14ClFO2/c1-10-6-7-11(2)12(8-10)13(17(20)21)9-14-15(18)4-3-5-16(14)19/h3-9H,1-2H3,(H,20,21)/b13-9-.
What are the key properties of (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid has a molecular weight of 304.75 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83952932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).