3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one

C18H13Br3O2 — CID 85435004

IUPAC3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one
SMILESCc1ccc(C(Br)C(Br)c2oc3ccccc3c(=O)c2Br)cc1
InChIInChI=1S/C18H13Br3O2/c1-10-6-8-11(9-7-10)14(19)15(20)18-16(21)17(22)12-4-2-3-5-13(12)23-18/h2-9,14-15H,1H3
InChIKeyAPNRWYCIWKBXKE-UHFFFAOYSA-N
MW501.01 g/mol
LogP6.44
Rot. Bonds3

About 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one

3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one (PubChem CID 85435004) has the molecular formula C18H13Br3O2 and a molecular weight of 501.01 g/mol. Its IUPAC name is 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one.

Molecular Properties

Compound Name3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one
PubChem CID85435004
Molecular FormulaC18H13Br3O2
Molecular Weight501.01 g/mol
Exact Mass497.85
IUPAC Name3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one
SMILESCc1ccc(C(Br)C(Br)c2oc3ccccc3c(=O)c2Br)cc1
InChIInChI=1S/C18H13Br3O2/c1-10-6-8-11(9-7-10)14(19)15(20)18-16(21)17(22)12-4-2-3-5-13(12)23-18/h2-9,14-15H,1H3
InChIKeyAPNRWYCIWKBXKE-UHFFFAOYSA-N
XLogP6.44
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dibromomethyl)-3-methylchromen-4-one
CID 642747
(3-methyl-1-benzofuran-2-yl)-(4-methylphenyl)methanamine
CID 43149687
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one
CID 53234761
3-methoxy-2-(4-methylphenyl)chromen-4-one
CID 139049420
2-[(4-bromophenyl)methyl]-3-methylchromen-4-one
CID 154713635
propane;xanthen-9-one
CID 90876458
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
2-methylchromeno[3,2-c]quinolin-7-one
CID 139223040
2,5-dimethylchromeno[3,2-c]quinoline-6,7-dione
CID 12511621
(3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate
CID 134129232
2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one
CID 4885938

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one?
The IUPAC name of 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one (CID 85435004) is 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one.
What is the SMILES notation for 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one?
The canonical SMILES for 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one is Cc1ccc(C(Br)C(Br)c2oc3ccccc3c(=O)c2Br)cc1.
What is the InChIKey of 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one?
The InChIKey is APNRWYCIWKBXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br3O2/c1-10-6-8-11(9-7-10)14(19)15(20)18-16(21)17(22)12-4-2-3-5-13(12)23-18/h2-9,14-15H,1H3.
What are the key properties of 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one?
3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one has a molecular weight of 501.01 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one is sourced from PubChem (CID 85435004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).