4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene

C18H21BrO3 — CID 134940292

IUPAC4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene
SMILESCOc1ccc([C@H](c2ccc(OC)c(OC)c2)[C@@H](C)Br)cc1
InChIInChI=1S/C18H21BrO3/c1-12(19)18(13-5-8-15(20-2)9-6-13)14-7-10-16(21-3)17(11-14)22-4/h5-12,18H,1-4H3/t12-,18-/m1/s1
InChIKeySDUUBZHFMWIZJC-KZULUSFZSA-N
MW365.27 g/mol
LogP4.63
Rot. Bonds6

About 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene

4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene (PubChem CID 134940292) has the molecular formula C18H21BrO3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene
PubChem CID134940292
Molecular FormulaC18H21BrO3
Molecular Weight365.27 g/mol
Exact Mass364.07
IUPAC Name4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene
SMILESCOc1ccc([C@H](c2ccc(OC)c(OC)c2)[C@@H](C)Br)cc1
InChIInChI=1S/C18H21BrO3/c1-12(19)18(13-5-8-15(20-2)9-6-13)14-7-10-16(21-3)17(11-14)22-4/h5-12,18H,1-4H3/t12-,18-/m1/s1
InChIKeySDUUBZHFMWIZJC-KZULUSFZSA-N
XLogP4.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S)-1,2-dibromopropyl]-4-methoxybenzene
CID 101388569
1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
CID 11396841
1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)hydrazine
CID 67614674
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(2R)-1,1-bis(4-methoxyphenyl)propan-2-ol
CID 91746525
(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 28973213
[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 6921093
4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol
CID 174965052

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene (CID 134940292) is 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene is COc1ccc([C@H](c2ccc(OC)c(OC)c2)[C@@H](C)Br)cc1.
What is the InChIKey of 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene?
The InChIKey is SDUUBZHFMWIZJC-KZULUSFZSA-N. The full InChI is InChI=1S/C18H21BrO3/c1-12(19)18(13-5-8-15(20-2)9-6-13)14-7-10-16(21-3)17(11-14)22-4/h5-12,18H,1-4H3/t12-,18-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene?
4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene has a molecular weight of 365.27 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 134940292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).