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

C18H12BrClO2 — CID 71533118

IUPAC(E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C18H12BrClO2/c19-15-3-1-2-12(8-15)4-6-17(21)14-9-13-10-16(20)5-7-18(13)22-11-14/h1-10H,11H2/b6-4+
InChIKeyGJHTZOFXSQVNNI-GQCTYLIASA-N
MW375.65 g/mol
LogP5.16
Rot. Bonds3

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

(E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one (PubChem CID 71533118) has the molecular formula C18H12BrClO2 and a molecular weight of 375.65 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
PubChem CID71533118
Molecular FormulaC18H12BrClO2
Molecular Weight375.65 g/mol
Exact Mass373.97
IUPAC Name(E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C18H12BrClO2/c19-15-3-1-2-12(8-15)4-6-17(21)14-9-13-10-16(20)5-7-18(13)22-11-14/h1-10H,11H2/b6-4+
InChIKeyGJHTZOFXSQVNNI-GQCTYLIASA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.65
LogP ≤ 55.16
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-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one (CID 71533118) is (E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(Br)c1)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
The InChIKey is GJHTZOFXSQVNNI-GQCTYLIASA-N. The full InChI is InChI=1S/C18H12BrClO2/c19-15-3-1-2-12(8-15)4-6-17(21)14-9-13-10-16(20)5-7-18(13)22-11-14/h1-10H,11H2/b6-4+.
What are the key properties of (E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one has a molecular weight of 375.65 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 71533118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).