3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid

C16H20O4 — CID 69457658

IUPAC3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)C(CC(C)(C)C(=O)O)CCC2=O
InChIInChI=1S/C16H20O4/c1-16(2,15(18)19)9-10-4-7-14(17)12-6-5-11(20-3)8-13(10)12/h5-6,8,10H,4,7,9H2,1-3H3,(H,18,19)
InChIKeyBSGBQDFJEAPWBC-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.26
Rot. Bonds4

About 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid

3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 69457658) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid
PubChem CID69457658
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)C(CC(C)(C)C(=O)O)CCC2=O
InChIInChI=1S/C16H20O4/c1-16(2,15(18)19)9-10-4-7-14(17)12-6-5-11(20-3)8-13(10)12/h5-6,8,10H,4,7,9H2,1-3H3,(H,18,19)
InChIKeyBSGBQDFJEAPWBC-UHFFFAOYSA-N
XLogP3.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117202459
4,6-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11413082
4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 141336166
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde
CID 23587254
methyl 6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 146174124
3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10776928
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
1-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 23044238

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid (CID 69457658) is 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid is COc1ccc2c(c1)C(CC(C)(C)C(=O)O)CCC2=O.
What is the InChIKey of 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is BSGBQDFJEAPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2,15(18)19)9-10-4-7-14(17)12-6-5-11(20-3)8-13(10)12/h5-6,8,10H,4,7,9H2,1-3H3,(H,18,19).
What are the key properties of 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid?
3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 69457658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).