methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate

C54H52N4O8 — CID 159585752

IUPACmethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.COC(=O)c1ccc2ncn(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2c1
InChIInChI=1S/2C27H26N2O4/c1-27(2,3)33-26(31)22-8-6-5-7-21(22)19-11-9-18(10-12-19)16-29-17-28-23-15-20(25(30)32-4)13-14-24(23)29;1-27(2,3)33-26(31)22-8-6-5-7-21(22)19-11-9-18(10-12-19)16-29-17-28-23-14-13-20(15-24(23)29)25(30)32-4/h2*5-15,17H,16H2,1-4H3
InChIKeyMJPAWSULKCFOPY-UHFFFAOYSA-N
MW885.03 g/mol
LogP10.99
Rot. Bonds10

About methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate

methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 159585752) has the molecular formula C54H52N4O8 and a molecular weight of 885.03 g/mol. Its IUPAC name is methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
PubChem CID159585752
Molecular FormulaC54H52N4O8
Molecular Weight885.03 g/mol
Exact Mass884.38
IUPAC Namemethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.COC(=O)c1ccc2ncn(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2c1
InChIInChI=1S/2C27H26N2O4/c1-27(2,3)33-26(31)22-8-6-5-7-21(22)19-11-9-18(10-12-19)16-29-17-28-23-15-20(25(30)32-4)13-14-24(23)29;1-27(2,3)33-26(31)22-8-6-5-7-21(22)19-11-9-18(10-12-19)16-29-17-28-23-14-13-20(15-24(23)29)25(30)32-4/h2*5-15,17H,16H2,1-4H3
InChIKeyMJPAWSULKCFOPY-UHFFFAOYSA-N
XLogP10.99
TPSA140.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.03
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate (CID 159585752) is methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.COC(=O)c1ccc2ncn(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2c1.
What is the InChIKey of methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate?
The InChIKey is MJPAWSULKCFOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26N2O4/c1-27(2,3)33-26(31)22-8-6-5-7-21(22)19-11-9-18(10-12-19)16-29-17-28-23-15-20(25(30)32-4)13-14-24(23)29;1-27(2,3)33-26(31)22-8-6-5-7-21(22)19-11-9-18(10-12-19)16-29-17-28-23-14-13-20(15-24(23)29)25(30)32-4/h2*5-15,17H,16H2,1-4H3.
What are the key properties of methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate?
methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 885.03 g/mol, XLogP of 10.99, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 159585752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).