3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid

C14H16O4 — CID 18988823

IUPAC3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid
SMILESCOc1cccc2c1C(=O)CC(CCC(=O)O)C2
InChIInChI=1S/C14H16O4/c1-18-12-4-2-3-10-7-9(5-6-13(16)17)8-11(15)14(10)12/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyKAUFJYCBVSQKSZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.31
Rot. Bonds4

About 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid

3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid (PubChem CID 18988823) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid
PubChem CID18988823
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid
SMILESCOc1cccc2c1C(=O)CC(CCC(=O)O)C2
InChIInChI=1S/C14H16O4/c1-18-12-4-2-3-10-7-9(5-6-13(16)17)8-11(15)14(10)12/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyKAUFJYCBVSQKSZ-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 156581341
3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 146683008
3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 102420215
2-(7-methoxy-2-methyl-3H-inden-1-yl)acetic acid
CID 22007114
3-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid
CID 166125917
diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate
CID 124566665
ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate
CID 162778589
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
CID 71665535
methyl 2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 15237997
(2R)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 5316661
(2S)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 155907329
3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
CID 14128308

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid (CID 18988823) is 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid is COc1cccc2c1C(=O)CC(CCC(=O)O)C2.
What is the InChIKey of 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid?
The InChIKey is KAUFJYCBVSQKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-18-12-4-2-3-10-7-9(5-6-13(16)17)8-11(15)14(10)12/h2-4,9H,5-8H2,1H3,(H,16,17).
What are the key properties of 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid?
3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid is sourced from PubChem (CID 18988823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).