(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid

C36H36O8 — CID 157441521

IUPAC(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CC(Cc2ccccc2)C(=O)O)cc1.COc1ccc(C(=O)C[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/2C18H18O4/c2*1-22-16-9-7-14(8-10-16)17(19)12-15(18(20)21)11-13-5-3-2-4-6-13/h2*2-10,15H,11-12H2,1H3,(H,20,21)/t15-;/m1./s1
InChIKeyBRSQZNJERKEMFC-XFULWGLBSA-N
MW596.68 g/mol
LogP6.42
Rot. Bonds14

About (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid

(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 157441521) has the molecular formula C36H36O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
PubChem CID157441521
Molecular FormulaC36H36O8
Molecular Weight596.68 g/mol
Exact Mass596.24
IUPAC Name(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CC(Cc2ccccc2)C(=O)O)cc1.COc1ccc(C(=O)C[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/2C18H18O4/c2*1-22-16-9-7-14(8-10-16)17(19)12-15(18(20)21)11-13-5-3-2-4-6-13/h2*2-10,15H,11-12H2,1H3,(H,20,21)/t15-;/m1./s1
InChIKeyBRSQZNJERKEMFC-XFULWGLBSA-N
XLogP6.42
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 161449495
2-benzyl-4-(4-methylphenyl)-4-oxobutanoic acid;2-benzyl-4-naphthalen-2-yl-4-oxobutanoic acid;2-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid;4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 173220437
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid
CID 10295441
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid (CID 157441521) is (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid is COc1ccc(C(=O)CC(Cc2ccccc2)C(=O)O)cc1.COc1ccc(C(=O)C[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is BRSQZNJERKEMFC-XFULWGLBSA-N. The full InChI is InChI=1S/2C18H18O4/c2*1-22-16-9-7-14(8-10-16)17(19)12-15(18(20)21)11-13-5-3-2-4-6-13/h2*2-10,15H,11-12H2,1H3,(H,20,21)/t15-;/m1./s1.
What are the key properties of (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid?
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 596.68 g/mol, XLogP of 6.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 157441521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).