3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one

C16H13FO2 — CID 2880774

IUPAC3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)C=Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H13FO2/c1-19-15-4-2-3-13(11-15)16(18)10-7-12-5-8-14(17)9-6-12/h2-11H,1H3
InChIKeyPYEAPUNWGAISRJ-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.73
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one

3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 2880774) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID2880774
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)C=Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H13FO2/c1-19-15-4-2-3-13(11-15)16(18)10-7-12-5-8-14(17)9-6-12/h2-11H,1H3
InChIKeyPYEAPUNWGAISRJ-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
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-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 75359449
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724
1-(3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849823
(E)-1-(3-methoxyphenyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90090497
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 155385945
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one (CID 2880774) is 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)C=Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PYEAPUNWGAISRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2/c1-19-15-4-2-3-13(11-15)16(18)10-7-12-5-8-14(17)9-6-12/h2-11H,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 256.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2880774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).