(3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one

C18H14F2O2 — CID 60583274

IUPAC(3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one
SMILESCc1cc(C)c2c(c1)OC/C(=C\c1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C18H14F2O2/c1-10-5-11(2)17-16(6-10)22-9-13(18(17)21)7-12-3-4-14(19)15(20)8-12/h3-8H,9H2,1-2H3/b13-7+
InChIKeyYRAIOYLHWAKJRP-NTUHNPAUSA-N
MW300.30 g/mol
LogP4.24
Rot. Bonds1

About (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one

(3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one (PubChem CID 60583274) has the molecular formula C18H14F2O2 and a molecular weight of 300.30 g/mol. Its IUPAC name is (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one
PubChem CID60583274
Molecular FormulaC18H14F2O2
Molecular Weight300.30 g/mol
Exact Mass300.10
IUPAC Name(3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one
SMILESCc1cc(C)c2c(c1)OC/C(=C\c1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C18H14F2O2/c1-10-5-11(2)17-16(6-10)22-9-13(18(17)21)7-12-3-4-14(19)15(20)8-12/h3-8H,9H2,1-2H3/b13-7+
InChIKeyYRAIOYLHWAKJRP-NTUHNPAUSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one?
The IUPAC name of (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one (CID 60583274) is (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one.
What is the SMILES notation for (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one?
The canonical SMILES for (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one is Cc1cc(C)c2c(c1)OC/C(=C\c1ccc(F)c(F)c1)C2=O.
What is the InChIKey of (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one?
The InChIKey is YRAIOYLHWAKJRP-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H14F2O2/c1-10-5-11(2)17-16(6-10)22-9-13(18(17)21)7-12-3-4-14(19)15(20)8-12/h3-8H,9H2,1-2H3/b13-7+.
What are the key properties of (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one?
(3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one has a molecular weight of 300.30 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one is sourced from PubChem (CID 60583274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).