ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate

C25H23ClN2O4 — CID 156583438

IUPACethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc(Cl)cc3)c(OC)c1)n2C
InChIInChI=1S/C25H23ClN2O4/c1-4-31-25(29)18-7-11-21-20(13-18)27-24(28(21)2)17-8-12-22(23(14-17)30-3)32-15-16-5-9-19(26)10-6-16/h5-14H,4,15H2,1-3H3
InChIKeyGTLUAHRLJZLEPA-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.66
Rot. Bonds7

About ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate

ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate (PubChem CID 156583438) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate
PubChem CID156583438
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Nameethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc(Cl)cc3)c(OC)c1)n2C
InChIInChI=1S/C25H23ClN2O4/c1-4-31-25(29)18-7-11-21-20(13-18)27-24(28(21)2)17-8-12-22(23(14-17)30-3)32-15-16-5-9-19(26)10-6-16/h5-14H,4,15H2,1-3H3
InChIKeyGTLUAHRLJZLEPA-UHFFFAOYSA-N
XLogP5.66
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(4-chlorophenyl)methoxy]-4-methoxybenzoate
CID 91681694
2-[2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-5-yl]acetic acid
CID 82142041
diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232686
ethyl 1-ethyl-2-(3-hydroxy-4-methoxyphenyl)benzimidazole-5-carboxylate
CID 39904014
2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-1-methylbenzimidazole
CID 146024274
(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)methoxy]-3-methoxybenzoate
CID 16501974
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101587
4-[(4-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 27678333
ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
[2-(3-bromo-4-methoxyphenyl)-1-methylbenzimidazol-5-yl]methanamine
CID 65040239
(4-chlorophenyl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 6459752
2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 46066287

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate (CID 156583438) is ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc(Cl)cc3)c(OC)c1)n2C.
What is the InChIKey of ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate?
The InChIKey is GTLUAHRLJZLEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-4-31-25(29)18-7-11-21-20(13-18)27-24(28(21)2)17-8-12-22(23(14-17)30-3)32-15-16-5-9-19(26)10-6-16/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate?
ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 450.92 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 156583438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).