(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid

C16H12ClFO3 — CID 81151863

IUPAC(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(F)c(Oc2ccc(/C=C/C(=O)O)cc2Cl)c1
InChIInChI=1S/C16H12ClFO3/c1-10-2-5-13(18)15(8-10)21-14-6-3-11(9-12(14)17)4-7-16(19)20/h2-9H,1H3,(H,19,20)/b7-4+
InChIKeyGTLSITILGQIEMH-QPJJXVBHSA-N
MW306.72 g/mol
LogP4.68
Rot. Bonds4

About (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 81151863) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
PubChem CID81151863
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(F)c(Oc2ccc(/C=C/C(=O)O)cc2Cl)c1
InChIInChI=1S/C16H12ClFO3/c1-10-2-5-13(18)15(8-10)21-14-6-3-11(9-12(14)17)4-7-16(19)20/h2-9H,1H3,(H,19,20)/b7-4+
InChIKeyGTLSITILGQIEMH-QPJJXVBHSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407683
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid (CID 81151863) is (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid is Cc1ccc(F)c(Oc2ccc(/C=C/C(=O)O)cc2Cl)c1.
What is the InChIKey of (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is GTLSITILGQIEMH-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12ClFO3/c1-10-2-5-13(18)15(8-10)21-14-6-3-11(9-12(14)17)4-7-16(19)20/h2-9H,1H3,(H,19,20)/b7-4+.
What are the key properties of (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 306.72 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81151863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).