2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone

C34H29ClN4O4 — CID 58188431

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone
SMILESCOc1ccc(COc2c(-c3ccccc3)nn(Cc3ccc(OC)cc3)c2C(=O)Cc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C34H29ClN4O4/c1-41-26-13-8-22(9-14-26)20-39-33(30(40)19-31-36-28-17-12-25(35)18-29(28)37-31)34(32(38-39)24-6-4-3-5-7-24)43-21-23-10-15-27(42-2)16-11-23/h3-18H,19-21H2,1-2H3,(H,36,37)
InChIKeyONWGKOVXWYLXDS-UHFFFAOYSA-N
MW593.08 g/mol
LogP7.15
Rot. Bonds11

About 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone

2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone (PubChem CID 58188431) has the molecular formula C34H29ClN4O4 and a molecular weight of 593.08 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone
PubChem CID58188431
Molecular FormulaC34H29ClN4O4
Molecular Weight593.08 g/mol
Exact Mass592.19
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone
SMILESCOc1ccc(COc2c(-c3ccccc3)nn(Cc3ccc(OC)cc3)c2C(=O)Cc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C34H29ClN4O4/c1-41-26-13-8-22(9-14-26)20-39-33(30(40)19-31-36-28-17-12-25(35)18-29(28)37-31)34(32(38-39)24-6-4-3-5-7-24)43-21-23-10-15-27(42-2)16-11-23/h3-18H,19-21H2,1-2H3,(H,36,37)
InChIKeyONWGKOVXWYLXDS-UHFFFAOYSA-N
XLogP7.15
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-hydroxy-2-[(4-methoxyphenyl)methyl]-6-phenylpyridazin-3-one
CID 123582637
2-(6-chloro-1H-benzimidazol-2-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
CID 131948284
2-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]acetamide
CID 131893501
4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid
CID 59886987
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 53274260
[1-[(4-methoxyphenyl)methyl]-3-phenylindazol-7-yl]carbamic acid
CID 90156932
6-methoxy-2-[2-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]ethyl]-1H-benzimidazole
CID 50970751
2-[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 139026989
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
2-[6-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]acetamide
CID 172638511
5-bromo-1-[(4-methoxyphenyl)methyl]-3-phenylindazole
CID 162528409
6-ethoxy-2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-1H-benzimidazole
CID 135988746

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone (CID 58188431) is 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone is COc1ccc(COc2c(-c3ccccc3)nn(Cc3ccc(OC)cc3)c2C(=O)Cc2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone?
The InChIKey is ONWGKOVXWYLXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN4O4/c1-41-26-13-8-22(9-14-26)20-39-33(30(40)19-31-36-28-17-12-25(35)18-29(28)37-31)34(32(38-39)24-6-4-3-5-7-24)43-21-23-10-15-27(42-2)16-11-23/h3-18H,19-21H2,1-2H3,(H,36,37).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone?
2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone has a molecular weight of 593.08 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-1-[4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-5-yl]ethanone is sourced from PubChem (CID 58188431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).