[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate

C40H32N6O10 — CID 59449363

IUPAC[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
SMILESCCn1c(-c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)nc2cc(OC)ccc21
InChIInChI=1S/C40H32N6O10/c1-5-43-33-18-16-27(53-3)19-32(33)42-38(43)30-22-35(55-39(47)23-7-11-25(12-8-23)45(49)50)29(37-41-31-17-15-28(54-4)20-34(31)44(37)6-2)21-36(30)56-40(48)24-9-13-26(14-10-24)46(51)52/h7-22H,5-6H2,1-4H3
InChIKeyXSNLTUGTSLPSEI-UHFFFAOYSA-N
MW756.73 g/mol
LogP8.03
Rot. Bonds12

About [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate

[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate (PubChem CID 59449363) has the molecular formula C40H32N6O10 and a molecular weight of 756.73 g/mol. Its IUPAC name is [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
PubChem CID59449363
Molecular FormulaC40H32N6O10
Molecular Weight756.73 g/mol
Exact Mass756.22
IUPAC Name[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
SMILESCCn1c(-c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)nc2cc(OC)ccc21
InChIInChI=1S/C40H32N6O10/c1-5-43-33-18-16-27(53-3)19-32(33)42-38(43)30-22-35(55-39(47)23-7-11-25(12-8-23)45(49)50)29(37-41-31-17-15-28(54-4)20-34(31)44(37)6-2)21-36(30)56-40(48)24-9-13-26(14-10-24)46(51)52/h7-22H,5-6H2,1-4H3
InChIKeyXSNLTUGTSLPSEI-UHFFFAOYSA-N
XLogP8.03
TPSA192.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.73
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?
The IUPAC name of [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate (CID 59449363) is [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate is CCn1c(-c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)nc2cc(OC)ccc21.
What is the InChIKey of [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?
The InChIKey is XSNLTUGTSLPSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O10/c1-5-43-33-18-16-27(53-3)19-32(33)42-38(43)30-22-35(55-39(47)23-7-11-25(12-8-23)45(49)50)29(37-41-31-17-15-28(54-4)20-34(31)44(37)6-2)21-36(30)56-40(48)24-9-13-26(14-10-24)46(51)52/h7-22H,5-6H2,1-4H3.
What are the key properties of [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?
[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate has a molecular weight of 756.73 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 59449363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).