(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one

C17H12F2O3 — CID 2444531

IUPAC(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
SMILESO=C1/C(=C\c2ccc(OC(F)F)cc2)COc2ccccc21
InChIInChI=1S/C17H12F2O3/c18-17(19)22-13-7-5-11(6-8-13)9-12-10-21-15-4-2-1-3-14(15)16(12)20/h1-9,17H,10H2/b12-9-
InChIKeyZFKHJPAPKVAZFB-XFXZXTDPSA-N
MW302.28 g/mol
LogP3.95
Rot. Bonds3

About (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one

(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one (PubChem CID 2444531) has the molecular formula C17H12F2O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
PubChem CID2444531
Molecular FormulaC17H12F2O3
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
SMILESO=C1/C(=C\c2ccc(OC(F)F)cc2)COc2ccccc21
InChIInChI=1S/C17H12F2O3/c18-17(19)22-13-7-5-11(6-8-13)9-12-10-21-15-4-2-1-3-14(15)16(12)20/h1-9,17H,10H2/b12-9-
InChIKeyZFKHJPAPKVAZFB-XFXZXTDPSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one?
The IUPAC name of (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one (CID 2444531) is (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one.
What is the SMILES notation for (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one?
The canonical SMILES for (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one is O=C1/C(=C\c2ccc(OC(F)F)cc2)COc2ccccc21.
What is the InChIKey of (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one?
The InChIKey is ZFKHJPAPKVAZFB-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H12F2O3/c18-17(19)22-13-7-5-11(6-8-13)9-12-10-21-15-4-2-1-3-14(15)16(12)20/h1-9,17H,10H2/b12-9-.
What are the key properties of (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one?
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one has a molecular weight of 302.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one is sourced from PubChem (CID 2444531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).