phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate

C30H26ClN3O5 — CID 54361908

IUPACphenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate
SMILESCCOc1ccc2c(c1)n(-c1ccccc1Cl)c(=O)n2Cc1ccc(NC(=O)Oc2ccccc2)cc1OC
InChIInChI=1S/C30H26ClN3O5/c1-3-38-23-15-16-26-27(18-23)34(25-12-8-7-11-24(25)31)30(36)33(26)19-20-13-14-21(17-28(20)37-2)32-29(35)39-22-9-5-4-6-10-22/h4-18H,3,19H2,1-2H3,(H,32,35)
InChIKeyUNCAWBQKMYRUOA-UHFFFAOYSA-N
MW544.01 g/mol
LogP6.51
Rot. Bonds8

About phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate

phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate (PubChem CID 54361908) has the molecular formula C30H26ClN3O5 and a molecular weight of 544.01 g/mol. Its IUPAC name is phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate
PubChem CID54361908
Molecular FormulaC30H26ClN3O5
Molecular Weight544.01 g/mol
Exact Mass543.16
IUPAC Namephenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate
SMILESCCOc1ccc2c(c1)n(-c1ccccc1Cl)c(=O)n2Cc1ccc(NC(=O)Oc2ccccc2)cc1OC
InChIInChI=1S/C30H26ClN3O5/c1-3-38-23-15-16-26-27(18-23)34(25-12-8-7-11-24(25)31)30(36)33(26)19-20-13-14-21(17-28(20)37-2)32-29(35)39-22-9-5-4-6-10-22/h4-18H,3,19H2,1-2H3,(H,32,35)
InChIKeyUNCAWBQKMYRUOA-UHFFFAOYSA-N
XLogP6.51
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate?
The IUPAC name of phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate (CID 54361908) is phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate?
The canonical SMILES for phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate is CCOc1ccc2c(c1)n(-c1ccccc1Cl)c(=O)n2Cc1ccc(NC(=O)Oc2ccccc2)cc1OC.
What is the InChIKey of phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate?
The InChIKey is UNCAWBQKMYRUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O5/c1-3-38-23-15-16-26-27(18-23)34(25-12-8-7-11-24(25)31)30(36)33(26)19-20-13-14-21(17-28(20)37-2)32-29(35)39-22-9-5-4-6-10-22/h4-18H,3,19H2,1-2H3,(H,32,35).
What are the key properties of phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate?
phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate has a molecular weight of 544.01 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[[3-(2-chlorophenyl)-5-ethoxy-2-oxobenzimidazol-1-yl]methyl]-3-methoxyphenyl]carbamate is sourced from PubChem (CID 54361908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).