1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid

C19H18N2O4 — CID 53486107

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2cc(C(=O)O)ccc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4/c1-2-3-18-20-14-10-12(19(22)23)4-6-15(14)21(18)13-5-7-16-17(11-13)25-9-8-24-16/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,23)
InChIKeyNSHGSXQRWAOJPA-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.45
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid (PubChem CID 53486107) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid
PubChem CID53486107
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2cc(C(=O)O)ccc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4/c1-2-3-18-20-14-10-12(19(22)23)4-6-15(14)21(18)13-5-7-16-17(11-13)25-9-8-24-16/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,23)
InChIKeyNSHGSXQRWAOJPA-UHFFFAOYSA-N
XLogP3.45
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid (CID 53486107) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid is CCCc1nc2cc(C(=O)O)ccc2n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid?
The InChIKey is NSHGSXQRWAOJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-3-18-20-14-10-12(19(22)23)4-6-15(14)21(18)13-5-7-16-17(11-13)25-9-8-24-16/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,23).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 53486107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).