6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one

C18H9Br2ClO3 — CID 42533826

IUPAC6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1ccccc1Cl)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C18H9Br2ClO3/c19-12-7-11-8-13(18(23)24-17(11)14(20)9-12)16(22)6-5-10-3-1-2-4-15(10)21/h1-9H/b6-5+
InChIKeyPEFHOUQLJSKOGD-AATRIKPKSA-N
MW468.53 g/mol
LogP5.87
Rot. Bonds3

About 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one

6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one (PubChem CID 42533826) has the molecular formula C18H9Br2ClO3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one
PubChem CID42533826
Molecular FormulaC18H9Br2ClO3
Molecular Weight468.53 g/mol
Exact Mass465.86
IUPAC Name6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1ccccc1Cl)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C18H9Br2ClO3/c19-12-7-11-8-13(18(23)24-17(11)14(20)9-12)16(22)6-5-10-3-1-2-4-15(10)21/h1-9H/b6-5+
InChIKeyPEFHOUQLJSKOGD-AATRIKPKSA-N
XLogP5.87
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987
6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide
CID 1111841
(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559
2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920562
5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 142098021
6-bromo-3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 6181512
6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4670842
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid
CID 918806
6-bromo-N'-(2-chlorobenzoyl)-2-oxochromene-3-carbohydrazide
CID 19133244
6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one
CID 16724714

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one (CID 42533826) is 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one is O=C(/C=C/c1ccccc1Cl)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is PEFHOUQLJSKOGD-AATRIKPKSA-N. The full InChI is InChI=1S/C18H9Br2ClO3/c19-12-7-11-8-13(18(23)24-17(11)14(20)9-12)16(22)6-5-10-3-1-2-4-15(10)21/h1-9H/b6-5+.
What are the key properties of 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one?
6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 468.53 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 42533826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).