2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate

C31H34N2O3S — CID 10029476

IUPAC2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate
SMILESCC(C)COC(=O)c1ccc(OCCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C31H34N2O3S/c1-23(2)22-36-30(34)26-16-18-27(19-17-26)35-20-10-5-11-21-37-31-32-28(24-12-6-3-7-13-24)29(33-31)25-14-8-4-9-15-25/h3-4,6-9,12-19,23H,5,10-11,20-22H2,1-2H3,(H,32,33)
InChIKeyNFPSZKVVSCQLRW-UHFFFAOYSA-N
MW514.69 g/mol
LogP7.90
Rot. Bonds13

About 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate

2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate (PubChem CID 10029476) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate
PubChem CID10029476
Molecular FormulaC31H34N2O3S
Molecular Weight514.69 g/mol
Exact Mass514.23
IUPAC Name2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate
SMILESCC(C)COC(=O)c1ccc(OCCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C31H34N2O3S/c1-23(2)22-36-30(34)26-16-18-27(19-17-26)35-20-10-5-11-21-37-31-32-28(24-12-6-3-7-13-24)29(33-31)25-14-8-4-9-15-25/h3-4,6-9,12-19,23H,5,10-11,20-22H2,1-2H3,(H,32,33)
InChIKeyNFPSZKVVSCQLRW-UHFFFAOYSA-N
XLogP7.90
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-[8-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]octoxy]benzoate
CID 10257141
2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 10411893
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 2718104
2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate
CID 142807159
3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 23973205
[10-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-5-ethyldecyl]urea
CID 142655134
1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10482427
1-butyl-3-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propyl]urea
CID 3672344
2-[2-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentylamino]ethoxy]ethanol
CID 10477514
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-3-phenylpentanamide
CID 69444235
N-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propyl]decanamide
CID 5099566

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate?
The IUPAC name of 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate (CID 10029476) is 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate?
The canonical SMILES for 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate is CC(C)COC(=O)c1ccc(OCCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate?
The InChIKey is NFPSZKVVSCQLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-23(2)22-36-30(34)26-16-18-27(19-17-26)35-20-10-5-11-21-37-31-32-28(24-12-6-3-7-13-24)29(33-31)25-14-8-4-9-15-25/h3-4,6-9,12-19,23H,5,10-11,20-22H2,1-2H3,(H,32,33).
What are the key properties of 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate?
2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate has a molecular weight of 514.69 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate is sourced from PubChem (CID 10029476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).