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

C75H70ClFO14 — CID 173220437

IUPAC2-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
SMILESCOc1ccc(C(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1.COc1ccc(CC(CC(=O)c2ccc(F)cc2)C(=O)O)cc1.Cc1ccc(C(=O)CC(Cc2ccccc2)C(=O)O)cc1.O=C(CC(Cc1ccccc1)C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H18O3.C18H17ClO4.C18H17FO4.C18H18O3/c22-20(18-11-10-16-8-4-5-9-17(16)13-18)14-19(21(23)24)12-15-6-2-1-3-7-15;1-23-16-8-4-13(5-9-16)17(20)11-14(18(21)22)10-12-2-6-15(19)7-3-12;1-23-16-8-2-12(3-9-16)10-14(18(21)22)11-17(20)13-4-6-15(19)7-5-13;1-13-7-9-15(10-8-13)17(19)12-16(18(20)21)11-14-5-3-2-4-6-14/h1-11,13,19H,12,14H2,(H,23,24);2*2-9,14H,10-11H2,1H3,(H,21,22);2-10,16H,11-12H2,1H3,(H,20,21)
InChIKeyONRKZOZKHSPDDL-UHFFFAOYSA-N
MW1249.82 g/mol
LogP15.08
Rot. Bonds26

About 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

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 (PubChem CID 173220437) has the molecular formula C75H70ClFO14 and a molecular weight of 1249.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID173220437
Molecular FormulaC75H70ClFO14
Molecular Weight1249.82 g/mol
Exact Mass1248.44
IUPAC Name2-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
SMILESCOc1ccc(C(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1.COc1ccc(CC(CC(=O)c2ccc(F)cc2)C(=O)O)cc1.Cc1ccc(C(=O)CC(Cc2ccccc2)C(=O)O)cc1.O=C(CC(Cc1ccccc1)C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H18O3.C18H17ClO4.C18H17FO4.C18H18O3/c22-20(18-11-10-16-8-4-5-9-17(16)13-18)14-19(21(23)24)12-15-6-2-1-3-7-15;1-23-16-8-4-13(5-9-16)17(20)11-14(18(21)22)10-12-2-6-15(19)7-3-12;1-23-16-8-2-12(3-9-16)10-14(18(21)22)11-17(20)13-4-6-15(19)7-5-13;1-13-7-9-15(10-8-13)17(19)12-16(18(20)21)11-14-5-3-2-4-6-14/h1-11,13,19H,12,14H2,(H,23,24);2*2-9,14H,10-11H2,1H3,(H,21,22);2-10,16H,11-12H2,1H3,(H,20,21)
InChIKeyONRKZOZKHSPDDL-UHFFFAOYSA-N
XLogP15.08
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.82
LogP ≤ 515.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 161449495
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)ethanone
CID 135061178
1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione
CID 132563705
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid
CID 70097340
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1.COc1ccc(CC(CC(=O)c2ccc(F)cc2)C(=O)O)cc1.Cc1ccc(C(=O)CC(Cc2ccccc2)C(=O)O)cc1.O=C(CC(Cc1ccccc1)C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is ONRKZOZKHSPDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3.C18H17ClO4.C18H17FO4.C18H18O3/c22-20(18-11-10-16-8-4-5-9-17(16)13-18)14-19(21(23)24)12-15-6-2-1-3-7-15;1-23-16-8-4-13(5-9-16)17(20)11-14(18(21)22)10-12-2-6-15(19)7-3-12;1-23-16-8-2-12(3-9-16)10-14(18(21)22)11-17(20)13-4-6-15(19)7-5-13;1-13-7-9-15(10-8-13)17(19)12-16(18(20)21)11-14-5-3-2-4-6-14/h1-11,13,19H,12,14H2,(H,23,24);2*2-9,14H,10-11H2,1H3,(H,21,22);2-10,16H,11-12H2,1H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 1249.82 g/mol, XLogP of 15.08, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173220437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).