3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid

C18H17NO4 — CID 68833578

IUPAC3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid
SMILESCC(=O)c1cccc(-c2ccc(C(CC(=O)O)C(N)=O)cc2)c1
InChIInChI=1S/C18H17NO4/c1-11(20)14-3-2-4-15(9-14)12-5-7-13(8-6-12)16(18(19)23)10-17(21)22/h2-9,16H,10H2,1H3,(H2,19,23)(H,21,22)
InChIKeySBGOKJYOHJSEAP-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.60
Rot. Bonds6

About 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid

3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid (PubChem CID 68833578) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid
PubChem CID68833578
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid
SMILESCC(=O)c1cccc(-c2ccc(C(CC(=O)O)C(N)=O)cc2)c1
InChIInChI=1S/C18H17NO4/c1-11(20)14-3-2-4-15(9-14)12-5-7-13(8-6-12)16(18(19)23)10-17(21)22/h2-9,16H,10H2,1H3,(H2,19,23)(H,21,22)
InChIKeySBGOKJYOHJSEAP-UHFFFAOYSA-N
XLogP2.60
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-propan-2-ylphenyl)phenyl]ethanone
CID 61034135
(2R)-3-[4-(3-acetylphenyl)phenyl]-2-aminopropanoic acid;hydrochloride
CID 71685854
4-(3-acetylphenyl)benzenediazonium
CID 175218117
ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate
CID 160571189
1-azulen-2-ylethanone
CID 15255141
1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246
2-[2-(3-acetylphenyl)phenyl]acetic acid
CID 11572401
1-[3-[3-(hydroxymethyl)-4-methylphenyl]phenyl]ethanone
CID 144853232
1-[3-(3-chlorophenyl)phenyl]ethanone
CID 4304570
4-(3-hydroxyphenyl)-2-(4-phenylphenyl)butanamide
CID 174603850
3-[4-(1-aminopentan-3-yl)phenyl]benzoic acid
CID 82542554
5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one
CID 69039120

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid?
The IUPAC name of 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid (CID 68833578) is 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid?
The canonical SMILES for 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid is CC(=O)c1cccc(-c2ccc(C(CC(=O)O)C(N)=O)cc2)c1.
What is the InChIKey of 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid?
The InChIKey is SBGOKJYOHJSEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11(20)14-3-2-4-15(9-14)12-5-7-13(8-6-12)16(18(19)23)10-17(21)22/h2-9,16H,10H2,1H3,(H2,19,23)(H,21,22).
What are the key properties of 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid?
3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-acetylphenyl)phenyl]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 68833578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).