4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid

C35H34N4O4 — CID 22106664

IUPAC4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid
SMILESCn1c(COc2ccc(C(C)(CCC(=O)O)c3ccc(OCc4nc5ccccc5n4C)cc3)cc2)nc2ccccc21
InChIInChI=1S/C35H34N4O4/c1-35(21-20-34(40)41,24-12-16-26(17-13-24)42-22-32-36-28-8-4-6-10-30(28)38(32)2)25-14-18-27(19-15-25)43-23-33-37-29-9-5-7-11-31(29)39(33)3/h4-19H,20-23H2,1-3H3,(H,40,41)
InChIKeyMTQHEEVENVDMFN-UHFFFAOYSA-N
MW574.68 g/mol
LogP6.79
Rot. Bonds11

About 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid

4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid (PubChem CID 22106664) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid
PubChem CID22106664
Molecular FormulaC35H34N4O4
Molecular Weight574.68 g/mol
Exact Mass574.26
IUPAC Name4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid
SMILESCn1c(COc2ccc(C(C)(CCC(=O)O)c3ccc(OCc4nc5ccccc5n4C)cc3)cc2)nc2ccccc21
InChIInChI=1S/C35H34N4O4/c1-35(21-20-34(40)41,24-12-16-26(17-13-24)42-22-32-36-28-8-4-6-10-30(28)38(32)2)25-14-18-27(19-15-25)43-23-33-37-29-9-5-7-11-31(29)39(33)3/h4-19H,20-23H2,1-3H3,(H,40,41)
InChIKeyMTQHEEVENVDMFN-UHFFFAOYSA-N
XLogP6.79
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid?
The IUPAC name of 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid (CID 22106664) is 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid.
What is the SMILES notation for 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid?
The canonical SMILES for 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid is Cn1c(COc2ccc(C(C)(CCC(=O)O)c3ccc(OCc4nc5ccccc5n4C)cc3)cc2)nc2ccccc21.
What is the InChIKey of 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid?
The InChIKey is MTQHEEVENVDMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-35(21-20-34(40)41,24-12-16-26(17-13-24)42-22-32-36-28-8-4-6-10-30(28)38(32)2)25-14-18-27(19-15-25)43-23-33-37-29-9-5-7-11-31(29)39(33)3/h4-19H,20-23H2,1-3H3,(H,40,41).
What are the key properties of 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid?
4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid has a molecular weight of 574.68 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid is sourced from PubChem (CID 22106664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).