ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate

C32H30Br2O3 — CID 123334549

IUPACethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC(O)c1ccc(-c2ccc(Br)cc2)c(C)c1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H30Br2O3/c1-4-37-31(36)32(3,26-12-5-22(6-13-26)23-7-14-27(33)15-8-23)20-30(35)25-11-18-29(21(2)19-25)24-9-16-28(34)17-10-24/h5-19,30,35H,4,20H2,1-3H3
InChIKeyOFMCVPXUOMOABX-UHFFFAOYSA-N
MW622.40 g/mol
LogP8.80
Rot. Bonds8

About ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate

ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate (PubChem CID 123334549) has the molecular formula C32H30Br2O3 and a molecular weight of 622.40 g/mol. Its IUPAC name is ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate
PubChem CID123334549
Molecular FormulaC32H30Br2O3
Molecular Weight622.40 g/mol
Exact Mass620.06
IUPAC Nameethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC(O)c1ccc(-c2ccc(Br)cc2)c(C)c1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H30Br2O3/c1-4-37-31(36)32(3,26-12-5-22(6-13-26)23-7-14-27(33)15-8-23)20-30(35)25-11-18-29(21(2)19-25)24-9-16-28(34)17-10-24/h5-19,30,35H,4,20H2,1-3H3
InChIKeyOFMCVPXUOMOABX-UHFFFAOYSA-N
XLogP8.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.40
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate?
The IUPAC name of ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate (CID 123334549) is ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate?
The canonical SMILES for ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate is CCOC(=O)C(C)(CC(O)c1ccc(-c2ccc(Br)cc2)c(C)c1)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate?
The InChIKey is OFMCVPXUOMOABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Br2O3/c1-4-37-31(36)32(3,26-12-5-22(6-13-26)23-7-14-27(33)15-8-23)20-30(35)25-11-18-29(21(2)19-25)24-9-16-28(34)17-10-24/h5-19,30,35H,4,20H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate?
ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate has a molecular weight of 622.40 g/mol, XLogP of 8.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-bromophenyl)-3-methylphenyl]-2-[4-(4-bromophenyl)phenyl]-4-hydroxy-2-methylbutanoate is sourced from PubChem (CID 123334549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).