(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid

C12H13FO2 — CID 66856961

IUPAC(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
SMILESCCCc1cc(F)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H13FO2/c1-2-3-10-8-11(13)6-4-9(10)5-7-12(14)15/h4-8H,2-3H2,1H3,(H,14,15)/b7-5+
InChIKeyPFZMYVBKUQLWSC-FNORWQNLSA-N
MW208.23 g/mol
LogP2.88
Rot. Bonds4

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

(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid (PubChem CID 66856961) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is (E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
PubChem CID66856961
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
SMILESCCCc1cc(F)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H13FO2/c1-2-3-10-8-11(13)6-4-9(10)5-7-12(14)15/h4-8H,2-3H2,1H3,(H,14,15)/b7-5+
InChIKeyPFZMYVBKUQLWSC-FNORWQNLSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.88
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-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid
CID 66855759
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide
CID 58111801
2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid
CID 169482218
(E)-3-(2-butyl-4-formylphenyl)prop-2-enoic acid
CID 87227911
(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
CID 57408263
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983295
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid (CID 66856961) is (E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid is CCCc1cc(F)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid?
The InChIKey is PFZMYVBKUQLWSC-FNORWQNLSA-N. The full InChI is InChI=1S/C12H13FO2/c1-2-3-10-8-11(13)6-4-9(10)5-7-12(14)15/h4-8H,2-3H2,1H3,(H,14,15)/b7-5+.
What are the key properties of (E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid?
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid has a molecular weight of 208.23 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid is sourced from PubChem (CID 66856961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).