3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid

About 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid

3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid (PubChem CID 123408230) has the molecular formula C31H35NO7S and a molecular weight of 565.69 g/mol. Its IUPAC name is 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid.

Molecular Properties

Compound Name	3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid
PubChem CID	123408230
Molecular Formula	C31H35NO7S
Molecular Weight	565.69 g/mol
Exact Mass	565.21
IUPAC Name	3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid
SMILES	CCOC(=O)CC1COc2cc(OC3CCc4c(-c5c(C)cc(OCCCS(=O)O)cc5C)cccc43)ncc21
InChI	InChI=1S/C31H35NO7S/c1-4-36-30(33)15-21-18-38-28-16-29(32-17-26(21)28)39-27-10-9-23-24(27)7-5-8-25(23)31-19(2)13-22(14-20(31)3)37-11-6-12-40(34)35/h5,7-8,13-14,16-17,21,27H,4,6,9-12,15,18H2,1-3H3,(H,34,35)
InChIKey	XAXBTTXDOUXZPK-UHFFFAOYSA-N
XLogP	5.85
TPSA	104.18 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid?

The IUPAC name of 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid (CID 123408230) is 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid.

What is the SMILES notation for 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid?

The canonical SMILES for 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid is CCOC(=O)CC1COc2cc(OC3CCc4c(-c5c(C)cc(OCCCS(=O)O)cc5C)cccc43)ncc21.

What is the InChIKey of 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid?

The InChIKey is XAXBTTXDOUXZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO7S/c1-4-36-30(33)15-21-18-38-28-16-29(32-17-26(21)28)39-27-10-9-23-24(27)7-5-8-25(23)31-19(2)13-22(14-20(31)3)37-11-6-12-40(34)35/h5,7-8,13-14,16-17,21,27H,4,6,9-12,15,18H2,1-3H3,(H,34,35).

What are the key properties of 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid?

3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid has a molecular weight of 565.69 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid is sourced from PubChem (CID 123408230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).