(3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one

C17H14Br2O2 — CID 7037372

IUPAC(3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one
SMILESCc1ccc([C@@H](Br)[C@@]2(Br)COc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14Br2O2/c1-11-6-8-12(9-7-11)15(18)17(19)10-21-14-5-3-2-4-13(14)16(17)20/h2-9,15H,10H2,1H3/t15-,17+/m1/s1
InChIKeyMYIMIESVURRHAN-WBVHZDCISA-N
MW410.11 g/mol
LogP4.84
Rot. Bonds2

About (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one

(3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one (PubChem CID 7037372) has the molecular formula C17H14Br2O2 and a molecular weight of 410.11 g/mol. Its IUPAC name is (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one.

Molecular Properties

Compound Name(3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one
PubChem CID7037372
Molecular FormulaC17H14Br2O2
Molecular Weight410.11 g/mol
Exact Mass407.94
IUPAC Name(3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one
SMILESCc1ccc([C@@H](Br)[C@@]2(Br)COc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14Br2O2/c1-11-6-8-12(9-7-11)15(18)17(19)10-21-14-5-3-2-4-13(14)16(17)20/h2-9,15H,10H2,1H3/t15-,17+/m1/s1
InChIKeyMYIMIESVURRHAN-WBVHZDCISA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 54.84
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

(2R)-2-bromo-2-[(S)-bromo(phenyl)methyl]-3,4-dihydronaphthalen-1-one
CID 6995220
3-methyl-3-sulfanyl-2H-chromen-4-one
CID 174301602
3,3-difluoro-2H-chromen-4-one
CID 156711266
(3R,3'R)-3'-(4-propan-2-ylphenyl)spiro[2H-chromene-3,2'-oxirane]-4-one
CID 1276797
3-(iodomethyl)-3-methyl-2H-chromen-4-one
CID 10590440
(2'S,3R)-2'-phenylspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 7084615
(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one
CID 10987336
spiro[2H-chromene-3,2'-3H-1,3,4-thiadiazole]-4-one
CID 168654955
(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one
CID 101157860
1-benzofuran-3-one;ethane
CID 90876800
2-(4-methylphenyl)-2,3-dihydrochromen-4-one
CID 2802466
2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one
CID 15252359

Frequently Asked Questions

What is the IUPAC name of (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one?
The IUPAC name of (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one (CID 7037372) is (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one.
What is the SMILES notation for (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one?
The canonical SMILES for (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one is Cc1ccc([C@@H](Br)[C@@]2(Br)COc3ccccc3C2=O)cc1.
What is the InChIKey of (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one?
The InChIKey is MYIMIESVURRHAN-WBVHZDCISA-N. The full InChI is InChI=1S/C17H14Br2O2/c1-11-6-8-12(9-7-11)15(18)17(19)10-21-14-5-3-2-4-13(14)16(17)20/h2-9,15H,10H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one?
(3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one has a molecular weight of 410.11 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one is sourced from PubChem (CID 7037372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).