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

C18H12BrClO2 — CID 46192581

IUPAC(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccccc1Br
InChIInChI=1S/C18H12BrClO2/c19-16-4-2-1-3-15(16)17(21)7-5-12-9-13-10-14(20)6-8-18(13)22-11-12/h1-10H,11H2/b7-5+
InChIKeyDINNBBLHDWAVBH-FNORWQNLSA-N
MW375.65 g/mol
LogP5.32
Rot. Bonds3

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

(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one (PubChem CID 46192581) has the molecular formula C18H12BrClO2 and a molecular weight of 375.65 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
PubChem CID46192581
Molecular FormulaC18H12BrClO2
Molecular Weight375.65 g/mol
Exact Mass373.97
IUPAC Name(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccccc1Br
InChIInChI=1S/C18H12BrClO2/c19-16-4-2-1-3-15(16)17(21)7-5-12-9-13-10-14(20)6-8-18(13)22-11-12/h1-10H,11H2/b7-5+
InChIKeyDINNBBLHDWAVBH-FNORWQNLSA-N
XLogP5.32
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 ≤ 55.32
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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Related Compounds

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2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
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(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
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1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 26978496
N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one (CID 46192581) is (E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccccc1Br.
What is the InChIKey of (E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
The InChIKey is DINNBBLHDWAVBH-FNORWQNLSA-N. The full InChI is InChI=1S/C18H12BrClO2/c19-16-4-2-1-3-15(16)17(21)7-5-12-9-13-10-14(20)6-8-18(13)22-11-12/h1-10H,11H2/b7-5+.
What are the key properties of (E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one has a molecular weight of 375.65 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 46192581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).