(3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one

C16H10Cl2O2 — CID 6479237

IUPAC(3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)COc2ccc(Cl)cc21
InChIInChI=1S/C16H10Cl2O2/c17-12-3-1-10(2-4-12)7-11-9-20-15-6-5-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-7+
InChIKeyQXEWRSADHJPWDV-YRNVUSSQSA-N
MW305.16 g/mol
LogP4.65
Rot. Bonds1

About (3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one

(3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one (PubChem CID 6479237) has the molecular formula C16H10Cl2O2 and a molecular weight of 305.16 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one
PubChem CID6479237
Molecular FormulaC16H10Cl2O2
Molecular Weight305.16 g/mol
Exact Mass304.01
IUPAC Name(3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)COc2ccc(Cl)cc21
InChIInChI=1S/C16H10Cl2O2/c17-12-3-1-10(2-4-12)7-11-9-20-15-6-5-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-7+
InChIKeyQXEWRSADHJPWDV-YRNVUSSQSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 54.65
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)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one (CID 6479237) is (3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one is O=C1/C(=C/c2ccc(Cl)cc2)COc2ccc(Cl)cc21.
What is the InChIKey of (3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one?
The InChIKey is QXEWRSADHJPWDV-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H10Cl2O2/c17-12-3-1-10(2-4-12)7-11-9-20-15-6-5-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-7+.
What are the key properties of (3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one?
(3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one has a molecular weight of 305.16 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(4-chlorophenyl)methylidene]chromen-4-one is sourced from PubChem (CID 6479237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).