1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid

C33H31NO7 — CID 67643245

IUPAC1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCCCOc1ccc2c(c1OC)CC(C(=O)O)(c1ccccc1OCc1ccccn1)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C33H31NO7/c1-3-16-38-28-14-12-23-24(31(28)37-2)18-33(32(35)36,30(23)21-11-13-27-29(17-21)41-20-40-27)25-9-4-5-10-26(25)39-19-22-8-6-7-15-34-22/h4-15,17,30H,3,16,18-20H2,1-2H3,(H,35,36)
InChIKeyXFYHYWCDLUIHPZ-UHFFFAOYSA-N
MW553.61 g/mol
LogP5.90
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid

1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 67643245) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID67643245
Molecular FormulaC33H31NO7
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCCCOc1ccc2c(c1OC)CC(C(=O)O)(c1ccccc1OCc1ccccn1)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C33H31NO7/c1-3-16-38-28-14-12-23-24(31(28)37-2)18-33(32(35)36,30(23)21-11-13-27-29(17-21)41-20-40-27)25-9-4-5-10-26(25)39-19-22-8-6-7-15-34-22/h4-15,17,30H,3,16,18-20H2,1-2H3,(H,35,36)
InChIKeyXFYHYWCDLUIHPZ-UHFFFAOYSA-N
XLogP5.90
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-{3-[6-(3-Benzo[1,3]dioxol-5-yl-5-pyridin-4-yl-phenoxy)-hexyl]-2-(2-carboxy-ethyl)-phenoxy}-butyric acid
CID 25192023
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-isoquinolin-1-ylmethyl-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10671928
E-3-[2-[(2-Carboxyphenyl)methoxy-4-methoxyphenyl]-pyridin-3-yl]-2-[2-methoxy-4,5-methylenedioxybenzyl]prop-2-enoic acid
CID 15434508
3-(1,3-Benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)furan-2-one
CID 44213551
[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl] pyridine-2-carboxylate
CID 344466
pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 51886133
6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 22404263
(4R,6S)-6-[2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 22861729
7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57322698
(E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67768412
(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67768883
2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 89808715

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid (CID 67643245) is 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid is CCCOc1ccc2c(c1OC)CC(C(=O)O)(c1ccccc1OCc1ccccn1)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is XFYHYWCDLUIHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO7/c1-3-16-38-28-14-12-23-24(31(28)37-2)18-33(32(35)36,30(23)21-11-13-27-29(17-21)41-20-40-27)25-9-4-5-10-26(25)39-19-22-8-6-7-15-34-22/h4-15,17,30H,3,16,18-20H2,1-2H3,(H,35,36).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 553.61 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-methoxy-5-propoxy-2-[2-(pyridin-2-ylmethoxy)phenyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 67643245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).