2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid

C33H29NO9 — CID 67659634

IUPAC2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid
SMILESCCCOc1ccc2c(c1-c1ccccc1OC)CC(Oc1ncccc1C(=O)O)(C(=O)O)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C33H29NO9/c1-3-15-40-26-13-11-20-23(28(26)21-7-4-5-9-24(21)39-2)17-33(32(37)38,43-30-22(31(35)36)8-6-14-34-30)29(20)19-10-12-25-27(16-19)42-18-41-25/h4-14,16,29H,3,15,17-18H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyMWKRAGYEZHFCSQ-UHFFFAOYSA-N
MW583.59 g/mol
LogP5.56
Rot. Bonds10

About 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid

2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid (PubChem CID 67659634) has the molecular formula C33H29NO9 and a molecular weight of 583.59 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid
PubChem CID67659634
Molecular FormulaC33H29NO9
Molecular Weight583.59 g/mol
Exact Mass583.18
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid
SMILESCCCOc1ccc2c(c1-c1ccccc1OC)CC(Oc1ncccc1C(=O)O)(C(=O)O)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C33H29NO9/c1-3-15-40-26-13-11-20-23(28(26)21-7-4-5-9-24(21)39-2)17-33(32(37)38,43-30-22(31(35)36)8-6-14-34-30)29(20)19-10-12-25-27(16-19)42-18-41-25/h4-14,16,29H,3,15,17-18H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyMWKRAGYEZHFCSQ-UHFFFAOYSA-N
XLogP5.56
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid (CID 67659634) is 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid is CCCOc1ccc2c(c1-c1ccccc1OC)CC(Oc1ncccc1C(=O)O)(C(=O)O)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid?
The InChIKey is MWKRAGYEZHFCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO9/c1-3-15-40-26-13-11-20-23(28(26)21-7-4-5-9-24(21)39-2)17-33(32(37)38,43-30-22(31(35)36)8-6-14-34-30)29(20)19-10-12-25-27(16-19)42-18-41-25/h4-14,16,29H,3,15,17-18H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid?
2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid has a molecular weight of 583.59 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 67659634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).