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

C16H11ClO2 — CID 2305452

IUPAC(3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)COc2ccccc21
InChIInChI=1S/C16H11ClO2/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10H2/b12-9+
InChIKeyDCQYQJQFGBXYDD-FMIVXFBMSA-N
MW270.72 g/mol
LogP4.00
Rot. Bonds1

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

(3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one (PubChem CID 2305452) has the molecular formula C16H11ClO2 and a molecular weight of 270.72 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one
PubChem CID2305452
Molecular FormulaC16H11ClO2
Molecular Weight270.72 g/mol
Exact Mass270.04
IUPAC Name(3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)COc2ccccc21
InChIInChI=1S/C16H11ClO2/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10H2/b12-9+
InChIKeyDCQYQJQFGBXYDD-FMIVXFBMSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 54.00
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-chlorophenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one (CID 2305452) is (3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one is O=C1/C(=C/c2ccc(Cl)cc2)COc2ccccc21.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one?
The InChIKey is DCQYQJQFGBXYDD-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H11ClO2/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10H2/b12-9+.
What are the key properties of (3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one?
(3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one has a molecular weight of 270.72 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)methylidene]chromen-4-one is sourced from PubChem (CID 2305452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).