[4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate

C48H50FN3O9 — CID 90835315

IUPAC[4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate
SMILESCCCCNC(=O)CC=Cc1ccc(Cc2c(OC3OC(COC(=O)c4ccccc4)C(F)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)n[nH]c2C(C)C)cc1
InChIInChI=1S/C48H50FN3O9/c1-4-5-28-50-39(53)23-15-16-32-24-26-33(27-25-32)29-37-41(31(2)3)51-52-44(37)61-48-43(60-47(56)36-21-13-8-14-22-36)42(59-46(55)35-19-11-7-12-20-35)40(49)38(58-48)30-57-45(54)34-17-9-6-10-18-34/h6-22,24-27,31,38,40,42-43,48H,4-5,23,28-30H2,1-3H3,(H,50,53)(H,51,52)
InChIKeyDLQBSAVTBMYRKW-UHFFFAOYSA-N
MW831.94 g/mol
LogP8.19
Rot. Bonds18

About [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate

[4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate (PubChem CID 90835315) has the molecular formula C48H50FN3O9 and a molecular weight of 831.94 g/mol. Its IUPAC name is [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate
PubChem CID90835315
Molecular FormulaC48H50FN3O9
Molecular Weight831.94 g/mol
Exact Mass831.35
IUPAC Name[4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate
SMILESCCCCNC(=O)CC=Cc1ccc(Cc2c(OC3OC(COC(=O)c4ccccc4)C(F)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)n[nH]c2C(C)C)cc1
InChIInChI=1S/C48H50FN3O9/c1-4-5-28-50-39(53)23-15-16-32-24-26-33(27-25-32)29-37-41(31(2)3)51-52-44(37)61-48-43(60-47(56)36-21-13-8-14-22-36)42(59-46(55)35-19-11-7-12-20-35)40(49)38(58-48)30-57-45(54)34-17-9-6-10-18-34/h6-22,24-27,31,38,40,42-43,48H,4-5,23,28-30H2,1-3H3,(H,50,53)(H,51,52)
InChIKeyDLQBSAVTBMYRKW-UHFFFAOYSA-N
XLogP8.19
TPSA155.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.94
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enoic acid
CID 91546072
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87488003
[(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate
CID 158872005
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134934815
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 68648134
[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
CID 90936285
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
CID 68538720
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68943207
benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate
CID 68539020
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156

Frequently Asked Questions

What is the IUPAC name of [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate?
The IUPAC name of [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate (CID 90835315) is [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate.
What is the SMILES notation for [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate?
The canonical SMILES for [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate is CCCCNC(=O)CC=Cc1ccc(Cc2c(OC3OC(COC(=O)c4ccccc4)C(F)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)n[nH]c2C(C)C)cc1.
What is the InChIKey of [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate?
The InChIKey is DLQBSAVTBMYRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50FN3O9/c1-4-5-28-50-39(53)23-15-16-32-24-26-33(27-25-32)29-37-41(31(2)3)51-52-44(37)61-48-43(60-47(56)36-21-13-8-14-22-36)42(59-46(55)35-19-11-7-12-20-35)40(49)38(58-48)30-57-45(54)34-17-9-6-10-18-34/h6-22,24-27,31,38,40,42-43,48H,4-5,23,28-30H2,1-3H3,(H,50,53)(H,51,52).
What are the key properties of [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate?
[4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate has a molecular weight of 831.94 g/mol, XLogP of 8.19, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate is sourced from PubChem (CID 90835315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).