(3E)-3-[(4-methylphenyl)methylidene]chromen-4-one

C17H14O2 — CID 914811

IUPAC(3E)-3-[(4-methylphenyl)methylidene]chromen-4-one
SMILESCc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14O2/c1-12-6-8-13(9-7-12)10-14-11-19-16-5-3-2-4-15(16)17(14)18/h2-10H,11H2,1H3/b14-10+
InChIKeyWBNQZJCOQHDUHB-GXDHUFHOSA-N
MW250.30 g/mol
LogP3.65
Rot. Bonds1

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

(3E)-3-[(4-methylphenyl)methylidene]chromen-4-one (PubChem CID 914811) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3E)-3-[(4-methylphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-methylphenyl)methylidene]chromen-4-one
PubChem CID914811
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(3E)-3-[(4-methylphenyl)methylidene]chromen-4-one
SMILESCc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14O2/c1-12-6-8-13(9-7-12)10-14-11-19-16-5-3-2-4-15(16)17(14)18/h2-10H,11H2,1H3/b14-10+
InChIKeyWBNQZJCOQHDUHB-GXDHUFHOSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.65
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-[(4-methylphenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(4-methylphenyl)methylidene]chromen-4-one (CID 914811) is (3E)-3-[(4-methylphenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(4-methylphenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(4-methylphenyl)methylidene]chromen-4-one is Cc1ccc(/C=C2\COc3ccccc3C2=O)cc1.
What is the InChIKey of (3E)-3-[(4-methylphenyl)methylidene]chromen-4-one?
The InChIKey is WBNQZJCOQHDUHB-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H14O2/c1-12-6-8-13(9-7-12)10-14-11-19-16-5-3-2-4-15(16)17(14)18/h2-10H,11H2,1H3/b14-10+.
What are the key properties of (3E)-3-[(4-methylphenyl)methylidene]chromen-4-one?
(3E)-3-[(4-methylphenyl)methylidene]chromen-4-one has a molecular weight of 250.30 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methylphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 914811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).