ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate

C34H31ClN2O3 — CID 10231019

IUPACethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(Oc3cccc(-c4cccc(Cl)c4)c3)cc1)n2C1CCCCC1
InChIInChI=1S/C34H31ClN2O3/c1-2-39-34(38)26-16-19-32-31(22-26)36-33(37(32)28-11-4-3-5-12-28)23-14-17-29(18-15-23)40-30-13-7-9-25(21-30)24-8-6-10-27(35)20-24/h6-10,13-22,28H,2-5,11-12H2,1H3
InChIKeyCHKVFDWBJQTEDB-UHFFFAOYSA-N
MW551.09 g/mol
LogP9.50
Rot. Bonds7

About ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate

ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate (PubChem CID 10231019) has the molecular formula C34H31ClN2O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
PubChem CID10231019
Molecular FormulaC34H31ClN2O3
Molecular Weight551.09 g/mol
Exact Mass550.20
IUPAC Nameethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(Oc3cccc(-c4cccc(Cl)c4)c3)cc1)n2C1CCCCC1
InChIInChI=1S/C34H31ClN2O3/c1-2-39-34(38)26-16-19-32-31(22-26)36-33(37(32)28-11-4-3-5-12-28)23-14-17-29(18-15-23)40-30-13-7-9-25(21-30)24-8-6-10-27(35)20-24/h6-10,13-22,28H,2-5,11-12H2,1H3
InChIKeyCHKVFDWBJQTEDB-UHFFFAOYSA-N
XLogP9.50
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate (CID 10231019) is ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(Oc3cccc(-c4cccc(Cl)c4)c3)cc1)n2C1CCCCC1.
What is the InChIKey of ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
The InChIKey is CHKVFDWBJQTEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O3/c1-2-39-34(38)26-16-19-32-31(22-26)36-33(37(32)28-11-4-3-5-12-28)23-14-17-29(18-15-23)40-30-13-7-9-25(21-30)24-8-6-10-27(35)20-24/h6-10,13-22,28H,2-5,11-12H2,1H3.
What are the key properties of ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate has a molecular weight of 551.09 g/mol, XLogP of 9.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(3-chlorophenyl)phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate is sourced from PubChem (CID 10231019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).