4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid

C34H28ClFN6O3 — CID 21058185

IUPAC4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)c(F)c2)cc1
InChIInChI=1S/C34H28ClFN6O3/c35-24-11-13-27(20-6-8-21(9-7-20)34(43)44)23(16-24)19-45-26-12-14-28(29(36)18-26)33-37-30-17-22(32-38-40-41-39-32)10-15-31(30)42(33)25-4-2-1-3-5-25/h6-18,25H,1-5,19H2,(H,43,44)(H,38,39,40,41)
InChIKeyGDXNARDVTPNTJL-UHFFFAOYSA-N
MW623.09 g/mol
LogP8.13
Rot. Bonds8

About 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid

4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid (PubChem CID 21058185) has the molecular formula C34H28ClFN6O3 and a molecular weight of 623.09 g/mol. Its IUPAC name is 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid
PubChem CID21058185
Molecular FormulaC34H28ClFN6O3
Molecular Weight623.09 g/mol
Exact Mass622.19
IUPAC Name4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)c(F)c2)cc1
InChIInChI=1S/C34H28ClFN6O3/c35-24-11-13-27(20-6-8-21(9-7-20)34(43)44)23(16-24)19-45-26-12-14-28(29(36)18-26)33-37-30-17-22(32-38-40-41-39-32)10-15-31(30)42(33)25-4-2-1-3-5-25/h6-18,25H,1-5,19H2,(H,43,44)(H,38,39,40,41)
InChIKeyGDXNARDVTPNTJL-UHFFFAOYSA-N
XLogP8.13
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.09
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid (CID 21058185) is 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)c(F)c2)cc1.
What is the InChIKey of 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid?
The InChIKey is GDXNARDVTPNTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClFN6O3/c35-24-11-13-27(20-6-8-21(9-7-20)34(43)44)23(16-24)19-45-26-12-14-28(29(36)18-26)33-37-30-17-22(32-38-40-41-39-32)10-15-31(30)42(33)25-4-2-1-3-5-25/h6-18,25H,1-5,19H2,(H,43,44)(H,38,39,40,41).
What are the key properties of 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid?
4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid has a molecular weight of 623.09 g/mol, XLogP of 8.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 21058185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).