4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid

C18H19NO3 — CID 82107384

IUPAC4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid
SMILESCN(C)c1ccccc1-c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H19NO3/c1-19(2)16-6-4-3-5-15(16)13-7-9-14(10-8-13)17(20)11-12-18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyKFBHFBHVEYLNKQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.47
Rot. Bonds6

About 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid

4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid (PubChem CID 82107384) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid
PubChem CID82107384
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid
SMILESCN(C)c1ccccc1-c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H19NO3/c1-19(2)16-6-4-3-5-15(16)13-7-9-14(10-8-13)17(20)11-12-18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyKFBHFBHVEYLNKQ-UHFFFAOYSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(dimethylamino)phenyl]phenyl]acetic acid
CID 82107346
4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid
CID 21437985
azane;N,N-dimethyl-2-phenylaniline
CID 162317872
N,N-dimethyl-4-oxo-4-(4-phenylphenyl)butanamide
CID 154274689
4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid
CID 142898116
2-(dimethylamino)-1-(4-phenylphenyl)ethanone
CID 768313
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
(1E,4E)-1,5-bis[4-[2-(dimethylamino)phenyl]phenyl]penta-1,4-dien-3-one
CID 66673920
5-[2-(dimethylamino)phenyl]pyridine-2-carboxylic acid
CID 50998545
2-(dimethylamino)-1-(4-phenylphenyl)ethanone;hydrochloride
CID 117066734
4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
CID 66597032
4-[4-(furan-2-yl)phenyl]-4-oxobutanoic acid
CID 23005243

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid (CID 82107384) is 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid is CN(C)c1ccccc1-c1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid?
The InChIKey is KFBHFBHVEYLNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19(2)16-6-4-3-5-15(16)13-7-9-14(10-8-13)17(20)11-12-18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid?
4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82107384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).