(1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol

C38H42Br2O4 — CID 139122840

IUPAC(1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol
SMILESC=C[C@@H](c1ccc(Br)cc1)[C@@](C)(CO)[C@H](O)c1ccccc1.C=C[C@@H](c1ccc(Br)cc1)[C@@](C)(CO)[C@H](O)c1ccccc1
InChIInChI=1S/2C19H21BrO2/c2*1-3-17(14-9-11-16(20)12-10-14)19(2,13-21)18(22)15-7-5-4-6-8-15/h2*3-12,17-18,21-22H,1,13H2,2H3/t2*17-,18+,19+/m00/s1
InChIKeyLSKYEMREOVOWOL-ONYMUZJRSA-N
MW722.56 g/mol
LogP8.90
Rot. Bonds12

About (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol

(1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol (PubChem CID 139122840) has the molecular formula C38H42Br2O4 and a molecular weight of 722.56 g/mol. Its IUPAC name is (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol
PubChem CID139122840
Molecular FormulaC38H42Br2O4
Molecular Weight722.56 g/mol
Exact Mass720.14
IUPAC Name(1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol
SMILESC=C[C@@H](c1ccc(Br)cc1)[C@@](C)(CO)[C@H](O)c1ccccc1.C=C[C@@H](c1ccc(Br)cc1)[C@@](C)(CO)[C@H](O)c1ccccc1
InChIInChI=1S/2C19H21BrO2/c2*1-3-17(14-9-11-16(20)12-10-14)19(2,13-21)18(22)15-7-5-4-6-8-15/h2*3-12,17-18,21-22H,1,13H2,2H3/t2*17-,18+,19+/m00/s1
InChIKeyLSKYEMREOVOWOL-ONYMUZJRSA-N
XLogP8.90
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.56
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bromadiolone metabolite Unk 1
CID 139595396
Bromadiolone metabolite,M9
CID 139595937
4'-Bromo-alpha-(phenylmethyl)[1,1'-biphenyl]-4-methanol
CID 108438
1-(4-Bromophenyl)-1,2,2-triphenylethanol
CID 70944611
(Z)-3-(4-bromophenyl)-4-diphenylphosphoryl-4-fluoro-1-phenylbut-3-en-1-ol
CID 170557620
3-(4-Bromophenyl)-4-diphenylphosphoryl-4-fluoro-1-phenylbut-3-en-1-ol
CID 175524020
1,2-Bis(4-bromophenyl)-1,2-diphenylethane-1,2-diol
CID 231537
1-(4-Bromophenyl)-1,2,2-triphenylethane-1,2-diol
CID 4416642
(1R,2S)-1-(4-bromophenyl)-2-phenylbut-3-en-1-ol
CID 16089920
(4-Bromophenyl)-(1,2,3,4-tetraethylspiro[4.5]deca-1,3,6,9-tetraen-8-yl)methanol
CID 16215717
(4-Bromophenyl)-(1,2,3,4-tetraethylspiro[4.5]deca-1,3,6,8-tetraen-10-yl)methanol
CID 16215721
(s)-2-(4-Bromophenyl)1,1-diphenylethane-1,2-diol
CID 100979982

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol?
The IUPAC name of (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol (CID 139122840) is (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol.
What is the SMILES notation for (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol?
The canonical SMILES for (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol is C=C[C@@H](c1ccc(Br)cc1)[C@@](C)(CO)[C@H](O)c1ccccc1.C=C[C@@H](c1ccc(Br)cc1)[C@@](C)(CO)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol?
The InChIKey is LSKYEMREOVOWOL-ONYMUZJRSA-N. The full InChI is InChI=1S/2C19H21BrO2/c2*1-3-17(14-9-11-16(20)12-10-14)19(2,13-21)18(22)15-7-5-4-6-8-15/h2*3-12,17-18,21-22H,1,13H2,2H3/t2*17-,18+,19+/m00/s1.
What are the key properties of (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol?
(1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol has a molecular weight of 722.56 g/mol, XLogP of 8.90, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[(1S)-1-(4-bromophenyl)prop-2-enyl]-2-methyl-1-phenylpropane-1,3-diol is sourced from PubChem (CID 139122840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).