(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid

C10H8ClFO2 — CID 119008544

IUPAC(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)c(Cl)c1F
InChIInChI=1S/C10H8ClFO2/c1-6-2-3-7(4-5-8(13)14)9(11)10(6)12/h2-5H,1H3,(H,13,14)/b5-4+
InChIKeyRYKKKIUYPXCRHE-SNAWJCMRSA-N
MW214.62 g/mol
LogP2.89
Rot. Bonds2

About (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid

(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid (PubChem CID 119008544) has the molecular formula C10H8ClFO2 and a molecular weight of 214.62 g/mol. Its IUPAC name is (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
PubChem CID119008544
Molecular FormulaC10H8ClFO2
Molecular Weight214.62 g/mol
Exact Mass214.02
IUPAC Name(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)c(Cl)c1F
InChIInChI=1S/C10H8ClFO2/c1-6-2-3-7(4-5-8(13)14)9(11)10(6)12/h2-5H,1H3,(H,13,14)/b5-4+
InChIKeyRYKKKIUYPXCRHE-SNAWJCMRSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.62
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
(E)-3-(5-chloro-2-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131239065
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134631140
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid
CID 12735591
3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid
CID 67389281
(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid
CID 67866076

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid (CID 119008544) is (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)c(Cl)c1F.
What is the InChIKey of (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid?
The InChIKey is RYKKKIUYPXCRHE-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H8ClFO2/c1-6-2-3-7(4-5-8(13)14)9(11)10(6)12/h2-5H,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid?
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid has a molecular weight of 214.62 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 119008544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).