2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid

C35H40O7 — CID 161449495

IUPAC2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CC(CC2CCCCC2)C(=O)O)cc1.O=C(CC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H24O4.C17H16O3/c1-22-16-9-7-14(8-10-16)17(19)12-15(18(20)21)11-13-5-3-2-4-6-13;18-16(14-9-5-2-6-10-14)12-15(17(19)20)11-13-7-3-1-4-8-13/h7-10,13,15H,2-6,11-12H2,1H3,(H,20,21);1-10,15H,11-12H2,(H,19,20)
InChIKeyWAIMRIGDCXKHHG-UHFFFAOYSA-N
MW572.70 g/mol
LogP7.14
Rot. Bonds13

About 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid

2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 161449495) has the molecular formula C35H40O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
PubChem CID161449495
Molecular FormulaC35H40O7
Molecular Weight572.70 g/mol
Exact Mass572.28
IUPAC Name2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CC(CC2CCCCC2)C(=O)O)cc1.O=C(CC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H24O4.C17H16O3/c1-22-16-9-7-14(8-10-16)17(19)12-15(18(20)21)11-13-5-3-2-4-6-13;18-16(14-9-5-2-6-10-14)12-15(17(19)20)11-13-7-3-1-4-8-13/h7-10,13,15H,2-6,11-12H2,1H3,(H,20,21);1-10,15H,11-12H2,(H,19,20)
InChIKeyWAIMRIGDCXKHHG-UHFFFAOYSA-N
XLogP7.14
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid
CID 19378608
3-cyclohexyl-3-fluoro-1-(4-methoxyphenyl)propan-1-one
CID 22934178
3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one
CID 22934209
3-cyclohexyl-3-iodo-1-(4-methoxyphenyl)propan-1-one
CID 22934298
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-[2-[4-[4-(cyclohexylmethoxy)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 139887948
3-amino-3-cyclopropyl-1-(4-methoxyphenyl)propan-1-one
CID 116608794
2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 19378612
2-(cyclohexylmethoxy)-1-(4-methoxyphenyl)ethanone
CID 62381534
O-ethyl 2-benzyl-3-cyclohexylpropanethioate
CID 19767731
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid (CID 161449495) is 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid is COc1ccc(C(=O)CC(CC2CCCCC2)C(=O)O)cc1.O=C(CC(Cc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is WAIMRIGDCXKHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4.C17H16O3/c1-22-16-9-7-14(8-10-16)17(19)12-15(18(20)21)11-13-5-3-2-4-6-13;18-16(14-9-5-2-6-10-14)12-15(17(19)20)11-13-7-3-1-4-8-13/h7-10,13,15H,2-6,11-12H2,1H3,(H,20,21);1-10,15H,11-12H2,(H,19,20).
What are the key properties of 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid?
2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 572.70 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 161449495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).