dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate

C25H23BrO6 — CID 102391882

IUPACdimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
SMILESCOC(=O)C(O)(c1ccc(Br)cc1)C(OCc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H23BrO6/c1-30-22(27)24(29,19-13-15-21(26)16-14-19)25(23(28)31-2,20-11-7-4-8-12-20)32-17-18-9-5-3-6-10-18/h3-16,29H,17H2,1-2H3
InChIKeyCCPKIGPXSFNXJB-UHFFFAOYSA-N
MW499.36 g/mol
LogP4.09
Rot. Bonds8

About dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate

dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate (PubChem CID 102391882) has the molecular formula C25H23BrO6 and a molecular weight of 499.36 g/mol. Its IUPAC name is dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
PubChem CID102391882
Molecular FormulaC25H23BrO6
Molecular Weight499.36 g/mol
Exact Mass498.07
IUPAC Namedimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
SMILESCOC(=O)C(O)(c1ccc(Br)cc1)C(OCc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H23BrO6/c1-30-22(27)24(29,19-13-15-21(26)16-14-19)25(23(28)31-2,20-11-7-4-8-12-20)32-17-18-9-5-3-6-10-18/h3-16,29H,17H2,1-2H3
InChIKeyCCPKIGPXSFNXJB-UHFFFAOYSA-N
XLogP4.09
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391880
methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 58354452
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate
CID 53387937
benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
CID 110291658
4-bromo-N-phenylmethoxybenzamide
CID 41450559
dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate
CID 53388240
3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67304966
methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate
CID 10577681
methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate
CID 58354422

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate?
The IUPAC name of dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate (CID 102391882) is dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate.
What is the SMILES notation for dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate?
The canonical SMILES for dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate is COC(=O)C(O)(c1ccc(Br)cc1)C(OCc1ccccc1)(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate?
The InChIKey is CCPKIGPXSFNXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrO6/c1-30-22(27)24(29,19-13-15-21(26)16-14-19)25(23(28)31-2,20-11-7-4-8-12-20)32-17-18-9-5-3-6-10-18/h3-16,29H,17H2,1-2H3.
What are the key properties of dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate?
dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate has a molecular weight of 499.36 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate is sourced from PubChem (CID 102391882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).