ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate

C32H29ClN2O3 — CID 18467655

IUPACethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccc(C(OCc4ccccc4)c4ccccc4)cc3Cl)c2c1
InChIInChI=1S/C32H29ClN2O3/c1-3-37-32(36)26-16-17-29-30(19-26)35(22(2)34-29)20-27-15-14-25(18-28(27)33)31(24-12-8-5-9-13-24)38-21-23-10-6-4-7-11-23/h4-19,31H,3,20-21H2,1-2H3
InChIKeyCUBXYUSLRCOEHS-UHFFFAOYSA-N
MW525.05 g/mol
LogP7.53
Rot. Bonds9

About ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate

ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate (PubChem CID 18467655) has the molecular formula C32H29ClN2O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
PubChem CID18467655
Molecular FormulaC32H29ClN2O3
Molecular Weight525.05 g/mol
Exact Mass524.19
IUPAC Nameethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccc(C(OCc4ccccc4)c4ccccc4)cc3Cl)c2c1
InChIInChI=1S/C32H29ClN2O3/c1-3-37-32(36)26-16-17-29-30(19-26)35(22(2)34-29)20-27-15-14-25(18-28(27)33)31(24-12-8-5-9-13-24)38-21-23-10-6-4-7-11-23/h4-19,31H,3,20-21H2,1-2H3
InChIKeyCUBXYUSLRCOEHS-UHFFFAOYSA-N
XLogP7.53
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate (CID 18467655) is ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(C)n(Cc3ccc(C(OCc4ccccc4)c4ccccc4)cc3Cl)c2c1.
What is the InChIKey of ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate?
The InChIKey is CUBXYUSLRCOEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O3/c1-3-37-32(36)26-16-17-29-30(19-26)35(22(2)34-29)20-27-15-14-25(18-28(27)33)31(24-12-8-5-9-13-24)38-21-23-10-6-4-7-11-23/h4-19,31H,3,20-21H2,1-2H3.
What are the key properties of ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate?
ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate has a molecular weight of 525.05 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 18467655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).