(E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one

C19H14Cl2O3 — CID 118712283

IUPAC(E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)C=C(/C=C/C(=O)c1ccc(Cl)c(Cl)c1)CO2
InChIInChI=1S/C19H14Cl2O3/c1-23-15-4-7-19-14(9-15)8-12(11-24-19)2-6-18(22)13-3-5-16(20)17(21)10-13/h2-10H,11H2,1H3/b6-2+
InChIKeyFKUFMBXDXFZREB-QHHAFSJGSA-N
MW361.22 g/mol
LogP5.22
Rot. Bonds4

About (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one

(E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one (PubChem CID 118712283) has the molecular formula C19H14Cl2O3 and a molecular weight of 361.22 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one
PubChem CID118712283
Molecular FormulaC19H14Cl2O3
Molecular Weight361.22 g/mol
Exact Mass360.03
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)C=C(/C=C/C(=O)c1ccc(Cl)c(Cl)c1)CO2
InChIInChI=1S/C19H14Cl2O3/c1-23-15-4-7-19-14(9-15)8-12(11-24-19)2-6-18(22)13-3-5-16(20)17(21)10-13/h2-10H,11H2,1H3/b6-2+
InChIKeyFKUFMBXDXFZREB-QHHAFSJGSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.22
LogP ≤ 55.22
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 (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one (CID 118712283) is (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one is COc1ccc2c(c1)C=C(/C=C/C(=O)c1ccc(Cl)c(Cl)c1)CO2.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one?
The InChIKey is FKUFMBXDXFZREB-QHHAFSJGSA-N. The full InChI is InChI=1S/C19H14Cl2O3/c1-23-15-4-7-19-14(9-15)8-12(11-24-19)2-6-18(22)13-3-5-16(20)17(21)10-13/h2-10H,11H2,1H3/b6-2+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one has a molecular weight of 361.22 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 118712283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).