6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene

C17H16BrClO — CID 82891172

IUPAC6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCc1ccc(Cl)cc1C(Br)c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H16BrClO/c1-11-4-6-14(19)10-15(11)17(18)13-5-7-16-12(9-13)3-2-8-20-16/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeyHLQAGQYMUDTBHI-UHFFFAOYSA-N
MW351.67 g/mol
LogP5.46
Rot. Bonds2

About 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene

6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 82891172) has the molecular formula C17H16BrClO and a molecular weight of 351.67 g/mol. Its IUPAC name is 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene
PubChem CID82891172
Molecular FormulaC17H16BrClO
Molecular Weight351.67 g/mol
Exact Mass350.01
IUPAC Name6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCc1ccc(Cl)cc1C(Br)c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H16BrClO/c1-11-4-6-14(19)10-15(11)17(18)13-5-7-16-12(9-13)3-2-8-20-16/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeyHLQAGQYMUDTBHI-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.67
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro-(5-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63435317
6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
6-[bromo-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61097211
6-[chloro-(4-chlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63434966
6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 62920915
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
3,4-dihydro-2H-chromen-6-yl-(2-methylphenyl)methanol
CID 61080777
(4-bromo-2-methylphenyl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 61026459
(2,6-difluoro-3-methylphenyl)-(3,4-dihydro-2H-chromen-6-yl)methanol
CID 82799951
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444280

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene (CID 82891172) is 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene is Cc1ccc(Cl)cc1C(Br)c1ccc2c(c1)CCCO2.
What is the InChIKey of 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is HLQAGQYMUDTBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO/c1-11-4-6-14(19)10-15(11)17(18)13-5-7-16-12(9-13)3-2-8-20-16/h4-7,9-10,17H,2-3,8H2,1H3.
What are the key properties of 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene?
6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 351.67 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 82891172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).