(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one

C18H14F2O4 — CID 8861986

IUPAC(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC(F)F
InChIInChI=1S/C18H14F2O4/c1-22-15-7-6-11(9-16(15)24-18(19)20)8-12-10-23-14-5-3-2-4-13(14)17(12)21/h2-9,18H,10H2,1H3/b12-8+
InChIKeyQUCSHNWKIPZNRI-XYOKQWHBSA-N
MW332.30 g/mol
LogP3.96
Rot. Bonds4

About (3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one

(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one (PubChem CID 8861986) has the molecular formula C18H14F2O4 and a molecular weight of 332.30 g/mol. Its IUPAC name is (3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
PubChem CID8861986
Molecular FormulaC18H14F2O4
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Name(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC(F)F
InChIInChI=1S/C18H14F2O4/c1-22-15-7-6-11(9-16(15)24-18(19)20)8-12-10-23-14-5-3-2-4-13(14)17(12)21/h2-9,18H,10H2,1H3/b12-8+
InChIKeyQUCSHNWKIPZNRI-XYOKQWHBSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one (CID 8861986) is (3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one is COc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC(F)F.
What is the InChIKey of (3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one?
The InChIKey is QUCSHNWKIPZNRI-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H14F2O4/c1-22-15-7-6-11(9-16(15)24-18(19)20)8-12-10-23-14-5-3-2-4-13(14)17(12)21/h2-9,18H,10H2,1H3/b12-8+.
What are the key properties of (3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one?
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one has a molecular weight of 332.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one is sourced from PubChem (CID 8861986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).