4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid

C18H18N2O3 — CID 1091075

IUPAC4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid
SMILESCCCn1c(COc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C18H18N2O3/c1-2-11-20-16-6-4-3-5-15(16)19-17(20)12-23-14-9-7-13(8-10-14)18(21)22/h3-10H,2,11-12H2,1H3,(H,21,22)
InChIKeyPSGMVGSXXBIFRZ-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.72
Rot. Bonds6

About 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid

4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid (PubChem CID 1091075) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid
PubChem CID1091075
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid
SMILESCCCn1c(COc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C18H18N2O3/c1-2-11-20-16-6-4-3-5-15(16)19-17(20)12-23-14-9-7-13(8-10-14)18(21)22/h3-10H,2,11-12H2,1H3,(H,21,22)
InChIKeyPSGMVGSXXBIFRZ-UHFFFAOYSA-N
XLogP3.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid?
The IUPAC name of 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid (CID 1091075) is 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid?
The canonical SMILES for 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid is CCCn1c(COc2ccc(C(=O)O)cc2)nc2ccccc21.
What is the InChIKey of 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid?
The InChIKey is PSGMVGSXXBIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-11-20-16-6-4-3-5-15(16)19-17(20)12-23-14-9-7-13(8-10-14)18(21)22/h3-10H,2,11-12H2,1H3,(H,21,22).
What are the key properties of 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid?
4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propylbenzimidazol-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 1091075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).