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

C25H23ClO6 — CID 102391880

IUPACdimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
SMILESCOC(=O)C(O)(c1ccc(Cl)cc1)C(OCc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H23ClO6/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
InChIKeyOOXXLPXNGHOIHQ-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.99
Rot. Bonds8

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

dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate (PubChem CID 102391880) has the molecular formula C25H23ClO6 and a molecular weight of 454.91 g/mol. Its IUPAC name is dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
PubChem CID102391880
Molecular FormulaC25H23ClO6
Molecular Weight454.91 g/mol
Exact Mass454.12
IUPAC Namedimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
SMILESCOC(=O)C(O)(c1ccc(Cl)cc1)C(OCc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H23ClO6/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
InChIKeyOOXXLPXNGHOIHQ-UHFFFAOYSA-N
XLogP3.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391882
dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate
CID 53387937
methyl (2R)-2-(4-chlorophenyl)-2-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-phenylmethoxyacetate
CID 101445846
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid
CID 57304576
methyl (2R,3R)-3-hydroxy-2-phenyl-2-phenylmethoxypent-4-ynoate
CID 53387326
dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate
CID 53388240
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
(4-chlorophenyl)methyl 2-amino-2-phenylpropanoate
CID 65127341
methoxy-phenyl-phenylmethoxymethanol
CID 168654991
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate?
The IUPAC name of dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate (CID 102391880) is dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate.
What is the SMILES notation for dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate?
The canonical SMILES for dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate is COC(=O)C(O)(c1ccc(Cl)cc1)C(OCc1ccccc1)(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate?
The InChIKey is OOXXLPXNGHOIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO6/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-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate?
dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate has a molecular weight of 454.91 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate is sourced from PubChem (CID 102391880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).