(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid

C12H13FO3 — CID 112614415

IUPAC(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCCF
InChIInChI=1S/C12H13FO3/c1-9-3-2-4-10(5-6-11(14)15)12(9)16-8-7-13/h2-6H,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyPGJBYCWTXDIICZ-AATRIKPKSA-N
MW224.23 g/mol
LogP2.44
Rot. Bonds5

About (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid

(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid (PubChem CID 112614415) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
PubChem CID112614415
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCCF
InChIInChI=1S/C12H13FO3/c1-9-3-2-4-10(5-6-11(14)15)12(9)16-8-7-13/h2-6H,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyPGJBYCWTXDIICZ-AATRIKPKSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.44
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

(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957315
(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 115957239
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957279
(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621442
(Z)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 177394231

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid (CID 112614415) is (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid is Cc1cccc(/C=C/C(=O)O)c1OCCF.
What is the InChIKey of (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is PGJBYCWTXDIICZ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13FO3/c1-9-3-2-4-10(5-6-11(14)15)12(9)16-8-7-13/h2-6H,7-8H2,1H3,(H,14,15)/b6-5+.
What are the key properties of (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid?
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 224.23 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 112614415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).