2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C38H35ClFN3O5 — CID 11845799

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCOCC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C38H35ClFN3O5/c39-28-10-6-24(7-11-28)31-13-8-25(37(44)42-16-18-47-19-17-42)20-27(31)23-48-30-12-14-32(33(40)22-30)36-41-34-21-26(38(45)46)9-15-35(34)43(36)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,45,46)
InChIKeyMSIXHHQWTQNSCX-UHFFFAOYSA-N
MW668.17 g/mol
LogP8.42
Rot. Bonds8

About 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845799) has the molecular formula C38H35ClFN3O5 and a molecular weight of 668.17 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845799
Molecular FormulaC38H35ClFN3O5
Molecular Weight668.17 g/mol
Exact Mass667.22
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCOCC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C38H35ClFN3O5/c39-28-10-6-24(7-11-28)31-13-8-25(37(44)42-16-18-47-19-17-42)20-27(31)23-48-30-12-14-32(33(40)22-30)36-41-34-21-26(38(45)46)9-15-35(34)43(36)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,45,46)
InChIKeyMSIXHHQWTQNSCX-UHFFFAOYSA-N
XLogP8.42
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.17
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845799) is 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCOCC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is MSIXHHQWTQNSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClFN3O5/c39-28-10-6-24(7-11-28)31-13-8-25(37(44)42-16-18-47-19-17-42)20-27(31)23-48-30-12-14-32(33(40)22-30)36-41-34-21-26(38(45)46)9-15-35(34)43(36)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,45,46).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 668.17 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).