(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one

C18H12Cl2O2 — CID 46192578

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccccc1Cl
InChIInChI=1S/C18H12Cl2O2/c19-14-6-8-18-13(10-14)9-12(11-22-18)5-7-17(21)15-3-1-2-4-16(15)20/h1-10H,11H2/b7-5+
InChIKeyPHYPSZXZZXWQCG-FNORWQNLSA-N
MW331.20 g/mol
LogP5.21
Rot. Bonds3

About (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one

(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 46192578) has the molecular formula C18H12Cl2O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one
PubChem CID46192578
Molecular FormulaC18H12Cl2O2
Molecular Weight331.20 g/mol
Exact Mass330.02
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccccc1Cl
InChIInChI=1S/C18H12Cl2O2/c19-14-6-8-18-13(10-14)9-12(11-22-18)5-7-17(21)15-3-1-2-4-16(15)20/h1-10H,11H2/b7-5+
InChIKeyPHYPSZXZZXWQCG-FNORWQNLSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.20
LogP ≤ 55.21
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 (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one (CID 46192578) is (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccccc1Cl.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is PHYPSZXZZXWQCG-FNORWQNLSA-N. The full InChI is InChI=1S/C18H12Cl2O2/c19-14-6-8-18-13(10-14)9-12(11-22-18)5-7-17(21)15-3-1-2-4-16(15)20/h1-10H,11H2/b7-5+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one?
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 331.20 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 46192578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).