methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate

C20H16N4O2 — CID 172677578

IUPACmethyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate
SMILESCCCn1c(-c2ccc(C(=O)OC)cc2)nc2cc(C#N)c(C#N)cc21
InChIInChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3
InChIKeyDXIBAQPVFFVWMB-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.64
Rot. Bonds4

About methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate

methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate (PubChem CID 172677578) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate
PubChem CID172677578
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Namemethyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate
SMILESCCCn1c(-c2ccc(C(=O)OC)cc2)nc2cc(C#N)c(C#N)cc21
InChIInChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3
InChIKeyDXIBAQPVFFVWMB-UHFFFAOYSA-N
XLogP3.64
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 122212672
2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040444
N-[4-(1-butyl-5-cyanobenzimidazol-2-yl)phenyl]acetamide
CID 4915475
ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate
CID 5274471
methyl 4-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzimidazol-2-yl]benzoate
CID 129276836
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971
3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
CID 44543222
N-methyl-4-(5-methyl-1-propylbenzimidazol-2-yl)aniline
CID 104698494
methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate
CID 138457633
4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926543
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate?
The IUPAC name of methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate (CID 172677578) is methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate is CCCn1c(-c2ccc(C(=O)OC)cc2)nc2cc(C#N)c(C#N)cc21.
What is the InChIKey of methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate?
The InChIKey is DXIBAQPVFFVWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate?
methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate has a molecular weight of 344.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate is sourced from PubChem (CID 172677578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).