(E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one

C16H14FNO2 — CID 87237188

IUPAC(E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(C)cc2F)cn1
InChIInChI=1S/C16H14FNO2/c1-11-3-4-12(14(17)9-11)5-7-15(19)13-6-8-16(20-2)18-10-13/h3-10H,1-2H3/b7-5+
InChIKeyHRZYEBRANTVQTE-FNORWQNLSA-N
MW271.29 g/mol
LogP3.43
Rot. Bonds4

About (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one

(E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one (PubChem CID 87237188) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
PubChem CID87237188
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name(E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(C)cc2F)cn1
InChIInChI=1S/C16H14FNO2/c1-11-3-4-12(14(17)9-11)5-7-15(19)13-6-8-16(20-2)18-10-13/h3-10H,1-2H3/b7-5+
InChIKeyHRZYEBRANTVQTE-FNORWQNLSA-N
XLogP3.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.43
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

(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
CID 126484282
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
3-(2-fluoro-4-methylphenyl)-N-methylprop-2-enamide
CID 123323117
(3-methylphenyl)methyl 6-methoxypyridine-3-carboxylate
CID 55443929
3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
CID 66666257
ethane;1-(6-methoxy-3-pyridinyl)ethanone
CID 142833845
2-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-methylbenzamide
CID 62513842
3-(2,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891212
3-(2-methoxyquinolin-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 171935667
methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate
CID 76877741
(E)-3-(2-hydroxy-5-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 162624418

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one (CID 87237188) is (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(C)cc2F)cn1.
What is the InChIKey of (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
The InChIKey is HRZYEBRANTVQTE-FNORWQNLSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-11-3-4-12(14(17)9-11)5-7-15(19)13-6-8-16(20-2)18-10-13/h3-10H,1-2H3/b7-5+.
What are the key properties of (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
(E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one has a molecular weight of 271.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 87237188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).