3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate

C16H12FO3- — CID 53456323

IUPAC3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESO=C([O-])C=Cc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/p-1
InChIKeyKOLALLMUHXRTGD-UHFFFAOYSA-M
MW271.27 g/mol
LogP2.17
Rot. Bonds5

About 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate

3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 53456323) has the molecular formula C16H12FO3- and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID53456323
Molecular FormulaC16H12FO3-
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESO=C([O-])C=Cc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/p-1
InChIKeyKOLALLMUHXRTGD-UHFFFAOYSA-M
XLogP2.17
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-ol
CID 169454334
(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one
CID 22026869
acetaldehyde;4-[(4-fluorophenyl)methoxy]benzaldehyde
CID 175354116
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 17245134
(4-fluorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3526396
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 4201747
(Z)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 58649586
2-[4-[(4-fluorophenyl)methoxy]phenyl]-2-oxoacetaldehyde
CID 13340101
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
1-(chloromethyl)-4-[(4-fluorophenyl)methoxy]benzene
CID 22280023

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate (CID 53456323) is 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate is O=C([O-])C=Cc1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is KOLALLMUHXRTGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13FO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/p-1.
What are the key properties of 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate?
3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 271.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 53456323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).