5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene

C17H16BrClO — CID 115369816

IUPAC5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
SMILESCOc1cc(Br)ccc1C(Cl)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H16BrClO/c1-20-16-10-14(18)7-8-15(16)17(19)13-6-5-11-3-2-4-12(11)9-13/h5-10,17H,2-4H2,1H3
InChIKeyWJPOMRUABLTQQH-UHFFFAOYSA-N
MW351.67 g/mol
LogP5.27
Rot. Bonds3

About 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene

5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene (PubChem CID 115369816) has the molecular formula C17H16BrClO and a molecular weight of 351.67 g/mol. Its IUPAC name is 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
PubChem CID115369816
Molecular FormulaC17H16BrClO
Molecular Weight351.67 g/mol
Exact Mass350.01
IUPAC Name5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
SMILESCOc1cc(Br)ccc1C(Cl)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H16BrClO/c1-20-16-10-14(18)7-8-15(16)17(19)13-6-5-11-3-2-4-12(11)9-13/h5-10,17H,2-4H2,1H3
InChIKeyWJPOMRUABLTQQH-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.67
LogP ≤ 55.27
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

(4-bromo-2-methoxyphenyl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 115368857
6-[chloro-(4-chloro-2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63430805
4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
CID 115369785
5-[(4-bromophenyl)-chloromethyl]-2,3-dihydro-1H-indene
CID 63429122
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813
5-[chloro-(4-methoxy-2-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 63430106
5-[bromo-(4-bromophenyl)methyl]-2,3-dihydro-1H-indene
CID 63439245
5-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81473689
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63440402
6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439446
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene?
The IUPAC name of 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene (CID 115369816) is 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene is COc1cc(Br)ccc1C(Cl)c1ccc2c(c1)CCC2.
What is the InChIKey of 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene?
The InChIKey is WJPOMRUABLTQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO/c1-20-16-10-14(18)7-8-15(16)17(19)13-6-5-11-3-2-4-12(11)9-13/h5-10,17H,2-4H2,1H3.
What are the key properties of 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene?
5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene has a molecular weight of 351.67 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 115369816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).