3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid

C14H16O5 — CID 14128308

IUPAC3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
SMILESCOc1cc2c(cc1OC)C(=O)C(CCC(=O)O)C2
InChIInChI=1S/C14H16O5/c1-18-11-6-9-5-8(3-4-13(15)16)14(17)10(9)7-12(11)19-2/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyYKJBFFYDOQIXIU-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.92
Rot. Bonds5

About 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid

3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid (PubChem CID 14128308) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
PubChem CID14128308
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
SMILESCOc1cc2c(cc1OC)C(=O)C(CCC(=O)O)C2
InChIInChI=1S/C14H16O5/c1-18-11-6-9-5-8(3-4-13(15)16)14(17)10(9)7-12(11)19-2/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyYKJBFFYDOQIXIU-UHFFFAOYSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 19036380
2-[(dimethylamino)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 22755555
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10776928
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
(6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl-dimethylazanium
CID 4518460
4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid
CID 13254244
2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid
CID 170585768
2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 118339063
5,6-dimethoxy-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydroinden-1-one
CID 70905609
(2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one
CID 95561603
2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
CID 158892700

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid?
The IUPAC name of 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid (CID 14128308) is 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid?
The canonical SMILES for 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid is COc1cc2c(cc1OC)C(=O)C(CCC(=O)O)C2.
What is the InChIKey of 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid?
The InChIKey is YKJBFFYDOQIXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-18-11-6-9-5-8(3-4-13(15)16)14(17)10(9)7-12(11)19-2/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid?
3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid is sourced from PubChem (CID 14128308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).