(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol

C17H17BrO2 — CID 101336331

IUPAC(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
SMILESC=C[C@H](c1ccc(OC)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO2/c1-3-16(12-6-10-15(20-2)11-7-12)17(19)13-4-8-14(18)9-5-13/h3-11,16-17,19H,1H2,2H3/t16-,17-/m1/s1
InChIKeyKQYRQPMCWLRWBD-IAGOWNOFSA-N
MW333.23 g/mol
LogP4.46
Rot. Bonds5

About (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol

(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol (PubChem CID 101336331) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
PubChem CID101336331
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
SMILESC=C[C@H](c1ccc(OC)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO2/c1-3-16(12-6-10-15(20-2)11-7-12)17(19)13-4-8-14(18)9-5-13/h3-11,16-17,19H,1H2,2H3/t16-,17-/m1/s1
InChIKeyKQYRQPMCWLRWBD-IAGOWNOFSA-N
XLogP4.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol 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

(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 11255568
1-bromo-4-methoxybenzene;chromium;formaldehyde
CID 173400891
1-(4-bromophenyl)-2-methylbut-3-en-1-ol
CID 14111207
(2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanal
CID 124563622
(2R,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanal
CID 124563621
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal
CID 16742886
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
1-bromo-4-[(1R,2S)-1-ethyl-2-(4-methoxyphenyl)butyl]benzene
CID 125465303
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol?
The IUPAC name of (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol (CID 101336331) is (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol.
What is the SMILES notation for (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol?
The canonical SMILES for (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol is C=C[C@H](c1ccc(OC)cc1)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol?
The InChIKey is KQYRQPMCWLRWBD-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-3-16(12-6-10-15(20-2)11-7-12)17(19)13-4-8-14(18)9-5-13/h3-11,16-17,19H,1H2,2H3/t16-,17-/m1/s1.
What are the key properties of (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol?
(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol has a molecular weight of 333.23 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol is sourced from PubChem (CID 101336331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).