4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid

C16H15ClO3 — CID 79597299

IUPAC4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc(Cl)c2ccccc12)C(=O)O
InChIInChI=1S/C16H15ClO3/c1-16(2,15(19)20)9-14(18)12-7-8-13(17)11-6-4-3-5-10(11)12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyOUCFORLGJMJVTB-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.18
Rot. Bonds4

About 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 79597299) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID79597299
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc(Cl)c2ccccc12)C(=O)O
InChIInChI=1S/C16H15ClO3/c1-16(2,15(19)20)9-14(18)12-7-8-13(17)11-6-4-3-5-10(11)12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyOUCFORLGJMJVTB-UHFFFAOYSA-N
XLogP4.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloronaphthalen-1-yl)-2,2-dimethylpropan-1-one
CID 79601820
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274
1-(4-chloronaphthalen-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206734
4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 162552152
(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
CID 57061694
1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206733
methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate
CID 112616492
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone
CID 79591378
1-(4-chloronaphthalen-1-yl)-2,2-difluoroethanone
CID 103513654
(4-chloronaphthalen-1-yl)-(2,4-dimethylphenyl)methanone
CID 79591122
3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid
CID 166311566
ethyl 2-(4-chloronaphthalen-1-yl)oxy-2-methylpropanoate
CID 58244182

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 79597299) is 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)c1ccc(Cl)c2ccccc12)C(=O)O.
What is the InChIKey of 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is OUCFORLGJMJVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3/c1-16(2,15(19)20)9-14(18)12-7-8-13(17)11-6-4-3-5-10(11)12/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 290.75 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79597299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).