3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid

C14H16O4 — CID 129394210

IUPAC3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
SMILESCOc1ccc2c(c1)CC[C@@H](CCC(=O)O)C2=O
InChIInChI=1S/C14H16O4/c1-18-11-5-6-12-10(8-11)3-2-9(14(12)17)4-7-13(15)16/h5-6,8-9H,2-4,7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyAIILBVDIZCUQSS-VIFPVBQESA-N
MW248.28 g/mol
LogP2.31
Rot. Bonds4

About 3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid

3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid (PubChem CID 129394210) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
PubChem CID129394210
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
SMILESCOc1ccc2c(c1)CC[C@@H](CCC(=O)O)C2=O
InChIInChI=1S/C14H16O4/c1-18-11-5-6-12-10(8-11)3-2-9(14(12)17)4-7-13(15)16/h5-6,8-9H,2-4,7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyAIILBVDIZCUQSS-VIFPVBQESA-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-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10776928
4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid
CID 143529160
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
2-[(3-acetyl-4-pyridinyl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 118558014
3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10857317
3-hydroxy-2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 70957135
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 86574848
2-(2-hydroxyethyl)-5-methoxy-2,3-dihydroinden-1-one;5-methoxy-2,3-dihydroinden-1-one
CID 158259369
(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
CID 14691845
ethyl 3-(6-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
CID 118477285
2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid (CID 129394210) is 3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid is COc1ccc2c(c1)CC[C@@H](CCC(=O)O)C2=O.
What is the InChIKey of 3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid?
The InChIKey is AIILBVDIZCUQSS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16O4/c1-18-11-5-6-12-10(8-11)3-2-9(14(12)17)4-7-13(15)16/h5-6,8-9H,2-4,7H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid?
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-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-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 129394210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).