2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate

C27H32N2O4S — CID 142807159

IUPAC2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate
SMILESC/C=C\Cc1[nH]c(SCC(O)COc2ccc(C(=O)OCC(C)C)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H32N2O4S/c1-4-5-11-24-25(20-9-7-6-8-10-20)29-27(28-24)34-18-22(30)17-32-23-14-12-21(13-15-23)26(31)33-16-19(2)3/h4-10,12-15,19,22,30H,11,16-18H2,1-3H3,(H,28,29)/b5-4-
InChIKeyFWHXAAKYNRVWHT-PLNGDYQASA-N
MW480.63 g/mol
LogP5.54
Rot. Bonds12

About 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate

2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate (PubChem CID 142807159) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate
PubChem CID142807159
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate
SMILESC/C=C\Cc1[nH]c(SCC(O)COc2ccc(C(=O)OCC(C)C)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H32N2O4S/c1-4-5-11-24-25(20-9-7-6-8-10-20)29-27(28-24)34-18-22(30)17-32-23-14-12-21(13-15-23)26(31)33-16-19(2)3/h4-10,12-15,19,22,30H,11,16-18H2,1-3H3,(H,28,29)/b5-4-
InChIKeyFWHXAAKYNRVWHT-PLNGDYQASA-N
XLogP5.54
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate
CID 10029476
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CID 10257141
1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
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[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
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2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
CID 67907081
6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione
CID 118963290
1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51223145
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
CID 42108830

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate?
The IUPAC name of 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate (CID 142807159) is 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate is C/C=C\Cc1[nH]c(SCC(O)COc2ccc(C(=O)OCC(C)C)cc2)nc1-c1ccccc1.
What is the InChIKey of 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate?
The InChIKey is FWHXAAKYNRVWHT-PLNGDYQASA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-4-5-11-24-25(20-9-7-6-8-10-20)29-27(28-24)34-18-22(30)17-32-23-14-12-21(13-15-23)26(31)33-16-19(2)3/h4-10,12-15,19,22,30H,11,16-18H2,1-3H3,(H,28,29)/b5-4-.
What are the key properties of 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate?
2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate has a molecular weight of 480.63 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 142807159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).