3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one

C18H13FO3 — CID 102200353

IUPAC3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(/C=C/c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C18H13FO3/c1-21-16-9-6-13-10-14(18(20)22-17(13)11-16)5-2-12-3-7-15(19)8-4-12/h2-11H,1H3/b5-2+
InChIKeyWIVUOLPYAWGCRW-GORDUTHDSA-N
MW296.30 g/mol
LogP4.11
Rot. Bonds3

About 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one

3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one (PubChem CID 102200353) has the molecular formula C18H13FO3 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one
PubChem CID102200353
Molecular FormulaC18H13FO3
Molecular Weight296.30 g/mol
Exact Mass296.08
IUPAC Name3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(/C=C/c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C18H13FO3/c1-21-16-9-6-13-10-14(18(20)22-17(13)11-16)5-2-12-3-7-15(19)8-4-12/h2-11H,1H3/b5-2+
InChIKeyWIVUOLPYAWGCRW-GORDUTHDSA-N
XLogP4.11
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-oxochromene-3-carbaldehyde
CID 10420437
3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
CID 10869021
7-ethoxy-3-[(E)-2-phenylethenyl]chromen-2-one
CID 122223923
7-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylchromen-2-one
CID 52945027
1-[2-[2-(4-fluorophenyl)ethenyl]-5-methoxyphenyl]propan-2-one
CID 67935753
N-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795284
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
2-[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]-7-fluorochromen-4-one
CID 175142879
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one?
The IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one (CID 102200353) is 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one is COc1ccc2cc(/C=C/c3ccc(F)cc3)c(=O)oc2c1.
What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one?
The InChIKey is WIVUOLPYAWGCRW-GORDUTHDSA-N. The full InChI is InChI=1S/C18H13FO3/c1-21-16-9-6-13-10-14(18(20)22-17(13)11-16)5-2-12-3-7-15(19)8-4-12/h2-11H,1H3/b5-2+.
What are the key properties of 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one?
3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one has a molecular weight of 296.30 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one is sourced from PubChem (CID 102200353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).