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

C16H13FO3 — CID 29018393

IUPAC(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C16H13FO3/c17-14-5-1-4-13(9-14)11-20-15-6-2-3-12(10-15)7-8-16(18)19/h1-10H,11H2,(H,18,19)/b8-7+
InChIKeyDCNYBNWFVPMPHQ-BQYQJAHWSA-N
MW272.28 g/mol
LogP3.50
Rot. Bonds5

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

(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 29018393) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is (E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID29018393
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C16H13FO3/c17-14-5-1-4-13(9-14)11-20-15-6-2-3-12(10-15)7-8-16(18)19/h1-10H,11H2,(H,18,19)/b8-7+
InChIKeyDCNYBNWFVPMPHQ-BQYQJAHWSA-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-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
(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
(E)-3-[3-[(5-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 105372222
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685524
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 22476623
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 29018393) is (E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OCc2cccc(F)c2)c1.
What is the InChIKey of (E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is DCNYBNWFVPMPHQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13FO3/c17-14-5-1-4-13(9-14)11-20-15-6-2-3-12(10-15)7-8-16(18)19/h1-10H,11H2,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[(3-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-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 29018393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).