4-(4-benzylphenyl)-4-oxobutanoate

C17H15O3- — CID 6963888

IUPAC4-(4-benzylphenyl)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H16O3/c18-16(10-11-17(19)20)15-8-6-14(7-9-15)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)/p-1
InChIKeyMGWNKUFPLYQEQS-UHFFFAOYSA-M
MW267.30 g/mol
LogP1.99
Rot. Bonds6

About 4-(4-benzylphenyl)-4-oxobutanoate

4-(4-benzylphenyl)-4-oxobutanoate (PubChem CID 6963888) has the molecular formula C17H15O3- and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-(4-benzylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name4-(4-benzylphenyl)-4-oxobutanoate
PubChem CID6963888
Molecular FormulaC17H15O3-
Molecular Weight267.30 g/mol
Exact Mass267.10
IUPAC Name4-(4-benzylphenyl)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H16O3/c18-16(10-11-17(19)20)15-8-6-14(7-9-15)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)/p-1
InChIKeyMGWNKUFPLYQEQS-UHFFFAOYSA-M
XLogP1.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
1-(4-benzylphenyl)-3-(propan-2-ylamino)propan-1-one
CID 163635325
diazanium;benzoic acid;butanedioate
CID 172678265
1-[4-(aminomethyl)phenyl]-3-phenylpropan-1-one
CID 116548233
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
1,6-diphenylhexane-1,4-dione
CID 70896086
2-[4-(3-chloropropanoyl)phenyl]acetate
CID 18790618
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
CID 4607170
calcium bis(4-phenylbutanoate)
CID 11187721
lithium 4-phenylbutanoate
CID 50923149
phenyl(113C)methylbenzene
CID 11194569

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylphenyl)-4-oxobutanoate?
The IUPAC name of 4-(4-benzylphenyl)-4-oxobutanoate (CID 6963888) is 4-(4-benzylphenyl)-4-oxobutanoate.
What is the SMILES notation for 4-(4-benzylphenyl)-4-oxobutanoate?
The canonical SMILES for 4-(4-benzylphenyl)-4-oxobutanoate is O=C([O-])CCC(=O)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 4-(4-benzylphenyl)-4-oxobutanoate?
The InChIKey is MGWNKUFPLYQEQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16O3/c18-16(10-11-17(19)20)15-8-6-14(7-9-15)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)/p-1.
What are the key properties of 4-(4-benzylphenyl)-4-oxobutanoate?
4-(4-benzylphenyl)-4-oxobutanoate has a molecular weight of 267.30 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylphenyl)-4-oxobutanoate is sourced from PubChem (CID 6963888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).