methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate

C26H23ClN4O5 — CID 66966773

IUPACmethyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate
SMILESCOC(=O)COc1cc(C)c(-c2nc3ccc(C(=O)NNC(=O)c4ccc(Cl)cc4)cc3[nH]2)c(C)c1
InChIInChI=1S/C26H23ClN4O5/c1-14-10-19(36-13-22(32)35-3)11-15(2)23(14)24-28-20-9-6-17(12-21(20)29-24)26(34)31-30-25(33)16-4-7-18(27)8-5-16/h4-12H,13H2,1-3H3,(H,28,29)(H,30,33)(H,31,34)
InChIKeyXPVRPWUKEKFCCD-UHFFFAOYSA-N
MW506.95 g/mol
LogP4.13
Rot. Bonds6

About methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate

methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate (PubChem CID 66966773) has the molecular formula C26H23ClN4O5 and a molecular weight of 506.95 g/mol. Its IUPAC name is methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate
PubChem CID66966773
Molecular FormulaC26H23ClN4O5
Molecular Weight506.95 g/mol
Exact Mass506.14
IUPAC Namemethyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate
SMILESCOC(=O)COc1cc(C)c(-c2nc3ccc(C(=O)NNC(=O)c4ccc(Cl)cc4)cc3[nH]2)c(C)c1
InChIInChI=1S/C26H23ClN4O5/c1-14-10-19(36-13-22(32)35-3)11-15(2)23(14)24-28-20-9-6-17(12-21(20)29-24)26(34)31-30-25(33)16-4-7-18(27)8-5-16/h4-12H,13H2,1-3H3,(H,28,29)(H,30,33)(H,31,34)
InChIKeyXPVRPWUKEKFCCD-UHFFFAOYSA-N
XLogP4.13
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.95
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]acetate
CID 66965705
methyl 2-[3,5-dichloro-4-[6-[(4-methylcyclohepta-1,3,5-trien-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenoxy]acetate
CID 143659583
2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid
CID 58156365
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853731
2-(2,6-dichlorophenyl)-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 25066986
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
4-chloro-N'-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 7152421
methyl 2-[[2-[4-(1H-indol-6-ylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]oxy]acetate
CID 67687248
N-(4-tert-butylphenyl)-2-(2,6-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965561
2-(4-acetamido-2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965611
2-(2,6-dichloro-4-methoxyphenyl)-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
CID 173123224

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate (CID 66966773) is methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate is COC(=O)COc1cc(C)c(-c2nc3ccc(C(=O)NNC(=O)c4ccc(Cl)cc4)cc3[nH]2)c(C)c1.
What is the InChIKey of methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate?
The InChIKey is XPVRPWUKEKFCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O5/c1-14-10-19(36-13-22(32)35-3)11-15(2)23(14)24-28-20-9-6-17(12-21(20)29-24)26(34)31-30-25(33)16-4-7-18(27)8-5-16/h4-12H,13H2,1-3H3,(H,28,29)(H,30,33)(H,31,34).
What are the key properties of methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate?
methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate has a molecular weight of 506.95 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 66966773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).