ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate

C38H34FN3O3 — CID 5276140

IUPACethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(OC)ccc4-c4ccc(F)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C38H34FN3O3/c1-3-45-38(43)27-13-20-36-35(22-27)41-37(42(36)29-7-5-4-6-8-29)26-12-18-33-25(21-26)11-19-34(40-33)32-23-30(44-2)16-17-31(32)24-9-14-28(39)15-10-24/h9-23,29H,3-8H2,1-2H3
InChIKeyRWQNQVCYOAAYSD-UHFFFAOYSA-N
MW599.71 g/mol
LogP9.42
Rot. Bonds7

About ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate

ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate (PubChem CID 5276140) has the molecular formula C38H34FN3O3 and a molecular weight of 599.71 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate
PubChem CID5276140
Molecular FormulaC38H34FN3O3
Molecular Weight599.71 g/mol
Exact Mass599.26
IUPAC Nameethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(OC)ccc4-c4ccc(F)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C38H34FN3O3/c1-3-45-38(43)27-13-20-36-35(22-27)41-37(42(36)29-7-5-4-6-8-29)26-12-18-33-25(21-26)11-19-34(40-33)32-23-30(44-2)16-17-31(32)24-9-14-28(39)15-10-24/h9-23,29H,3-8H2,1-2H3
InChIKeyRWQNQVCYOAAYSD-UHFFFAOYSA-N
XLogP9.42
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate (CID 5276140) is ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(OC)ccc4-c4ccc(F)cc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate?
The InChIKey is RWQNQVCYOAAYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN3O3/c1-3-45-38(43)27-13-20-36-35(22-27)41-37(42(36)29-7-5-4-6-8-29)26-12-18-33-25(21-26)11-19-34(40-33)32-23-30(44-2)16-17-31(32)24-9-14-28(39)15-10-24/h9-23,29H,3-8H2,1-2H3.
What are the key properties of ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate?
ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate has a molecular weight of 599.71 g/mol, XLogP of 9.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 5276140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).