1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene

C21H27BrO — CID 154708987

IUPAC1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene
SMILESCOc1cc([C@@H](CCc2ccccc2)CC(C)(C)C)ccc1Br
InChIInChI=1S/C21H27BrO/c1-21(2,3)15-18(11-10-16-8-6-5-7-9-16)17-12-13-19(22)20(14-17)23-4/h5-9,12-14,18H,10-11,15H2,1-4H3/t18-/m0/s1
InChIKeyQXDOIIWBRLECOU-SFHVURJKSA-N
MW375.35 g/mol
LogP6.61
Rot. Bonds6

About 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene

1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene (PubChem CID 154708987) has the molecular formula C21H27BrO and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene
PubChem CID154708987
Molecular FormulaC21H27BrO
Molecular Weight375.35 g/mol
Exact Mass374.12
IUPAC Name1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene
SMILESCOc1cc([C@@H](CCc2ccccc2)CC(C)(C)C)ccc1Br
InChIInChI=1S/C21H27BrO/c1-21(2,3)15-18(11-10-16-8-6-5-7-9-16)17-12-13-19(22)20(14-17)23-4/h5-9,12-14,18H,10-11,15H2,1-4H3/t18-/m0/s1
InChIKeyQXDOIIWBRLECOU-SFHVURJKSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrabromobisphenol A dimethyl ether
CID 37841
2-Bromo-6-methoxynaphthalene
CID 78786
4-Bromo-4'-methoxybiphenyl
CID 4034005
(R)-5-bromo-2-((2,2-dimethyl-6-methylenecyclohexyl)methyl)-4-methoxyphenol
CID 9949772
5-Bromo-2-((S)-2,2-dimethyl-6-methylene-cyclohexylmethyl)-4-methoxy-phenol
CID 10337245
5-Bromo-2-(2,2-dimethyl-6-methylene-cyclohexylmethyl)-4-methoxy-phenol
CID 10593144
5-bromo-4-methoxy-2-(((1S,4R)-2,2,4-trimethyl-6-methylenecyclohexyl)methyl)phenol
CID 10618033
5-Bromo-4-methoxy-2-(4,6,6-trimethyl-2-methylene-cyclohex-3-enylmethyl)-phenol
CID 10665612
5-Bromo-2-(6,6-dimethyl-2-methylene-cyclohex-3-enylmethyl)-4-methoxy-phenol
CID 10783127
5-Bromo-4-methoxy-2-(2,6,6-trimethyl-4-methylene-cyclohex-2-enylmethyl)-phenol
CID 10807828
5-Bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylene-cyclohex-3-enyl)-propenyl]-phenol
CID 10809583
3-Bromo-4-methoxybiphenyl
CID 262267

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene?
The IUPAC name of 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene (CID 154708987) is 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene.
What is the SMILES notation for 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene?
The canonical SMILES for 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene is COc1cc([C@@H](CCc2ccccc2)CC(C)(C)C)ccc1Br.
What is the InChIKey of 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene?
The InChIKey is QXDOIIWBRLECOU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27BrO/c1-21(2,3)15-18(11-10-16-8-6-5-7-9-16)17-12-13-19(22)20(14-17)23-4/h5-9,12-14,18H,10-11,15H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene?
1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene has a molecular weight of 375.35 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene is sourced from PubChem (CID 154708987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).