2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride

C41H39Cl3N4O4 — CID 69471953

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCCc4ccncc4)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C41H37ClN4O4.2ClH/c42-33-12-6-28(7-13-33)36-16-10-30(40(47)44-23-20-27-18-21-43-22-19-27)24-32(36)26-50-35-14-8-29(9-15-35)39-45-37-25-31(41(48)49)11-17-38(37)46(39)34-4-2-1-3-5-34;;/h6-19,21-22,24-25,34H,1-5,20,23,26H2,(H,44,47)(H,48,49);2*1H
InChIKeyPJMFUNYCJRMSOO-UHFFFAOYSA-N
MW758.15 g/mol
LogP10.02
Rot. Bonds11

About 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride

2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride (PubChem CID 69471953) has the molecular formula C41H39Cl3N4O4 and a molecular weight of 758.15 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
PubChem CID69471953
Molecular FormulaC41H39Cl3N4O4
Molecular Weight758.15 g/mol
Exact Mass756.20
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCCc4ccncc4)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C41H37ClN4O4.2ClH/c42-33-12-6-28(7-13-33)36-16-10-30(40(47)44-23-20-27-18-21-43-22-19-27)24-32(36)26-50-35-14-8-29(9-15-35)39-45-37-25-31(41(48)49)11-17-38(37)46(39)34-4-2-1-3-5-34;;/h6-19,21-22,24-25,34H,1-5,20,23,26H2,(H,44,47)(H,48,49);2*1H
InChIKeyPJMFUNYCJRMSOO-UHFFFAOYSA-N
XLogP10.02
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.15
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride (CID 69471953) is 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCCc4ccncc4)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride?
The InChIKey is PJMFUNYCJRMSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37ClN4O4.2ClH/c42-33-12-6-28(7-13-33)36-16-10-30(40(47)44-23-20-27-18-21-43-22-19-27)24-32(36)26-50-35-14-8-29(9-15-35)39-45-37-25-31(41(48)49)11-17-38(37)46(39)34-4-2-1-3-5-34;;/h6-19,21-22,24-25,34H,1-5,20,23,26H2,(H,44,47)(H,48,49);2*1H.
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride?
2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride has a molecular weight of 758.15 g/mol, XLogP of 10.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride is sourced from PubChem (CID 69471953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).