(3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one

C21H15NO2 — CID 6116651

IUPAC(3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
SMILESO=C1/C(=C\c2ccncc2)C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H15NO2/c23-20-17-8-4-5-9-19(17)24-21(16-6-2-1-3-7-16)18(20)14-15-10-12-22-13-11-15/h1-14,21H/b18-14+
InChIKeyYQBABXZFWNTIHJ-NBVRZTHBSA-N
MW313.36 g/mol
LogP4.48
Rot. Bonds2

About (3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one

(3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one (PubChem CID 6116651) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
PubChem CID6116651
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name(3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
SMILESO=C1/C(=C\c2ccncc2)C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H15NO2/c23-20-17-8-4-5-9-19(17)24-21(16-6-2-1-3-7-16)18(20)14-15-10-12-22-13-11-15/h1-14,21H/b18-14+
InChIKeyYQBABXZFWNTIHJ-NBVRZTHBSA-N
XLogP4.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.48
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)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one?
The IUPAC name of (3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one (CID 6116651) is (3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one?
The canonical SMILES for (3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one is O=C1/C(=C\c2ccncc2)C(c2ccccc2)Oc2ccccc21.
What is the InChIKey of (3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one?
The InChIKey is YQBABXZFWNTIHJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H15NO2/c23-20-17-8-4-5-9-19(17)24-21(16-6-2-1-3-7-16)18(20)14-15-10-12-22-13-11-15/h1-14,21H/b18-14+.
What are the key properties of (3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one?
(3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one has a molecular weight of 313.36 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one is sourced from PubChem (CID 6116651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).