5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C51H60N4O4 — CID 155216037

IUPAC5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESC/C=c1/nc(-c2cc(C)c3nc(CCC)n(Cc4ccc(-c5ccccc5C(=O)OCCCCCOC(=O)c5ccccc5C(C)CCCC)cc4)c3c2)n(C)/c1=C/C
InChIInChI=1S/C51H60N4O4/c1-8-12-21-35(5)40-22-14-16-24-42(40)50(56)58-30-18-13-19-31-59-51(57)43-25-17-15-23-41(43)38-28-26-37(27-29-38)34-55-46-33-39(32-36(6)48(46)53-47(55)20-9-2)49-52-44(10-3)45(11-4)54(49)7/h10-11,14-17,22-29,32-33,35H,8-9,12-13,18-21,30-31,34H2,1-7H3/b44-10+,45-11+
InChIKeyNWZUZCBGWQWETG-YCNXUBRVSA-N
MW793.06 g/mol
LogP10.49
Rot. Bonds18

About 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 155216037) has the molecular formula C51H60N4O4 and a molecular weight of 793.06 g/mol. Its IUPAC name is 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Name5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID155216037
Molecular FormulaC51H60N4O4
Molecular Weight793.06 g/mol
Exact Mass792.46
IUPAC Name5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESC/C=c1/nc(-c2cc(C)c3nc(CCC)n(Cc4ccc(-c5ccccc5C(=O)OCCCCCOC(=O)c5ccccc5C(C)CCCC)cc4)c3c2)n(C)/c1=C/C
InChIInChI=1S/C51H60N4O4/c1-8-12-21-35(5)40-22-14-16-24-42(40)50(56)58-30-18-13-19-31-59-51(57)43-25-17-15-23-41(43)38-28-26-37(27-29-38)34-55-46-33-39(32-36(6)48(46)53-47(55)20-9-2)49-52-44(10-3)45(11-4)54(49)7/h10-11,14-17,22-29,32-33,35H,8-9,12-13,18-21,30-31,34H2,1-7H3/b44-10+,45-11+
InChIKeyNWZUZCBGWQWETG-YCNXUBRVSA-N
XLogP10.49
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.06
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

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1-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]ethanone
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CID 174855480
CID 174855480
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
2-[4-[[4-methyl-6-(1-methyl-4,5-diphenylimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
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2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
(Z)-but-2-enedioic acid;bis(2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid)
CID 24824101
CID 50991152
CID 50991152
[5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 44816606
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877

Frequently Asked Questions

What is the IUPAC name of 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 155216037) is 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is C/C=c1/nc(-c2cc(C)c3nc(CCC)n(Cc4ccc(-c5ccccc5C(=O)OCCCCCOC(=O)c5ccccc5C(C)CCCC)cc4)c3c2)n(C)/c1=C/C.
What is the InChIKey of 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is NWZUZCBGWQWETG-YCNXUBRVSA-N. The full InChI is InChI=1S/C51H60N4O4/c1-8-12-21-35(5)40-22-14-16-24-42(40)50(56)58-30-18-13-19-31-59-51(57)43-25-17-15-23-41(43)38-28-26-37(27-29-38)34-55-46-33-39(32-36(6)48(46)53-47(55)20-9-2)49-52-44(10-3)45(11-4)54(49)7/h10-11,14-17,22-29,32-33,35H,8-9,12-13,18-21,30-31,34H2,1-7H3/b44-10+,45-11+.
What are the key properties of 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 793.06 g/mol, XLogP of 10.49, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hexan-2-ylbenzoyl)oxypentyl 2-[4-[[6-[(4E,5E)-4,5-di(ethylidene)-1-methylimidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 155216037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).