methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C34H32N4O2 — CID 56604955

IUPACmethyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(-c3nc4ccccc4n3C)c(C)c2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C34H32N4O2/c1-5-10-31-35-29-20-19-25(33-36-28-13-8-9-14-30(28)37(33)3)22(2)32(29)38(31)21-23-15-17-24(18-16-23)26-11-6-7-12-27(26)34(39)40-4/h6-9,11-20H,5,10,21H2,1-4H3
InChIKeyWJRRPROEHFGSPK-UHFFFAOYSA-N
MW528.66 g/mol
LogP7.35
Rot. Bonds7

About methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 56604955) has the molecular formula C34H32N4O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID56604955
Molecular FormulaC34H32N4O2
Molecular Weight528.66 g/mol
Exact Mass528.25
IUPAC Namemethyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(-c3nc4ccccc4n3C)c(C)c2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C34H32N4O2/c1-5-10-31-35-29-20-19-25(33-36-28-13-8-9-14-30(28)37(33)3)22(2)32(29)38(31)21-23-15-17-24(18-16-23)26-11-6-7-12-27(26)34(39)40-4/h6-9,11-20H,5,10,21H2,1-4H3
InChIKeyWJRRPROEHFGSPK-UHFFFAOYSA-N
XLogP7.35
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 56604955) is methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2ccc(-c3nc4ccccc4n3C)c(C)c2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is WJRRPROEHFGSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2/c1-5-10-31-35-29-20-19-25(33-36-28-13-8-9-14-30(28)37(33)3)22(2)32(29)38(31)21-23-15-17-24(18-16-23)26-11-6-7-12-27(26)34(39)40-4/h6-9,11-20H,5,10,21H2,1-4H3.
What are the key properties of methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 528.66 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[7-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 56604955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).