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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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).