6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid

C24H23IO3 — CID 70895690

IUPAC6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid
SMILESCC(C)(CC(CC(=O)c1ccc(I)cc1)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C24H23IO3/c1-24(2,23(27)28)15-20(14-22(26)17-9-11-21(25)12-10-17)19-8-7-16-5-3-4-6-18(16)13-19/h3-13,20H,14-15H2,1-2H3,(H,27,28)
InChIKeyHNTGUZHNOAVPDX-UHFFFAOYSA-N
MW486.35 g/mol
LogP6.30
Rot. Bonds7

About 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid

6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid (PubChem CID 70895690) has the molecular formula C24H23IO3 and a molecular weight of 486.35 g/mol. Its IUPAC name is 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid
PubChem CID70895690
Molecular FormulaC24H23IO3
Molecular Weight486.35 g/mol
Exact Mass486.07
IUPAC Name6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid
SMILESCC(C)(CC(CC(=O)c1ccc(I)cc1)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C24H23IO3/c1-24(2,23(27)28)15-20(14-22(26)17-9-11-21(25)12-10-17)19-8-7-16-5-3-4-6-18(16)13-19/h3-13,20H,14-15H2,1-2H3,(H,27,28)
InChIKeyHNTGUZHNOAVPDX-UHFFFAOYSA-N
XLogP6.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.35
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-amino-5,5-dimethyl-1-naphthalen-2-ylhexan-1-one
CID 116614651
3-naphthalen-2-yl-1-phenyl-4-quinolin-2-ylbutan-1-one
CID 122399303
1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 43218764
3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one
CID 132592552
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351
dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate
CID 140661152
3-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-1-one
CID 116608473
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
1-naphthalen-2-yl-2,4-diphenylbutane-1,4-dione
CID 102389148
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate
CID 62707027

Frequently Asked Questions

What is the IUPAC name of 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid?
The IUPAC name of 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid (CID 70895690) is 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid?
The canonical SMILES for 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid is CC(C)(CC(CC(=O)c1ccc(I)cc1)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid?
The InChIKey is HNTGUZHNOAVPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IO3/c1-24(2,23(27)28)15-20(14-22(26)17-9-11-21(25)12-10-17)19-8-7-16-5-3-4-6-18(16)13-19/h3-13,20H,14-15H2,1-2H3,(H,27,28).
What are the key properties of 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid?
6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid has a molecular weight of 486.35 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-iodophenyl)-2,2-dimethyl-4-naphthalen-2-yl-6-oxohexanoic acid is sourced from PubChem (CID 70895690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).