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

C41H38N4O2 — CID 58769072

IUPAC(4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2ccc(C)cc2)cc1
InChIInChI=1S/C41H38N4O2/c1-5-10-38-43-39-28(3)23-32(40-42-35-13-8-9-14-36(35)44(40)4)24-37(39)45(38)25-29-19-21-31(22-20-29)33-11-6-7-12-34(33)41(46)47-26-30-17-15-27(2)16-18-30/h6-9,11-24H,5,10,25-26H2,1-4H3
InChIKeyHAYUKUSNHYHNTJ-UHFFFAOYSA-N
MW618.78 g/mol
LogP9.23
Rot. Bonds9

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

(4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 58769072) has the molecular formula C41H38N4O2 and a molecular weight of 618.78 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID58769072
Molecular FormulaC41H38N4O2
Molecular Weight618.78 g/mol
Exact Mass618.30
IUPAC Name(4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2ccc(C)cc2)cc1
InChIInChI=1S/C41H38N4O2/c1-5-10-38-43-39-28(3)23-32(40-42-35-13-8-9-14-36(35)44(40)4)24-37(39)45(38)25-29-19-21-31(22-20-29)33-11-6-7-12-34(33)41(46)47-26-30-17-15-27(2)16-18-30/h6-9,11-24H,5,10,25-26H2,1-4H3
InChIKeyHAYUKUSNHYHNTJ-UHFFFAOYSA-N
XLogP9.23
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 58769072) is (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is HAYUKUSNHYHNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O2/c1-5-10-38-43-39-28(3)23-32(40-42-35-13-8-9-14-36(35)44(40)4)24-37(39)45(38)25-29-19-21-31(22-20-29)33-11-6-7-12-34(33)41(46)47-26-30-17-15-27(2)16-18-30/h6-9,11-24H,5,10,25-26H2,1-4H3.
What are the key properties of (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
(4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 618.78 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 58769072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).