(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

C16H13FO3 — CID 42201925

IUPAC(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C16H13FO3/c17-14-7-4-13(5-8-14)11-20-15-3-1-2-12(10-15)6-9-16(18)19/h1-10H,11H2,(H,18,19)/b9-6+
InChIKeyQPKMODNYLIWSJP-RMKNXTFCSA-N
MW272.28 g/mol
LogP3.50
Rot. Bonds5

About (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 42201925) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID42201925
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C16H13FO3/c17-14-7-4-13(5-8-14)11-20-15-3-1-2-12(10-15)6-9-16(18)19/h1-10H,11H2,(H,18,19)/b9-6+
InChIKeyQPKMODNYLIWSJP-RMKNXTFCSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.50
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-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685524
(E)-3-[3-[(5-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 105372222
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 82152628
(E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one
CID 175678296
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4687135
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 42201925) is (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is QPKMODNYLIWSJP-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13FO3/c17-14-7-4-13(5-8-14)11-20-15-3-1-2-12(10-15)6-9-16(18)19/h1-10H,11H2,(H,18,19)/b9-6+.
What are the key properties of (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 272.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 42201925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).