5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid

C25H34N2O6 — CID 136970082

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid
SMILESCCCCCC1CCC(C(=O)Nc2c(C(=O)O)noc2-c2cc(C(C)C)c(O)cc2O)CC1
InChIInChI=1S/C25H34N2O6/c1-4-5-6-7-15-8-10-16(11-9-15)24(30)26-21-22(25(31)32)27-33-23(21)18-12-17(14(2)3)19(28)13-20(18)29/h12-16,28-29H,4-11H2,1-3H3,(H,26,30)(H,31,32)
InChIKeySKRAULPOPPDKKX-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.90
Rot. Bonds9

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid (PubChem CID 136970082) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid
PubChem CID136970082
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid
SMILESCCCCCC1CCC(C(=O)Nc2c(C(=O)O)noc2-c2cc(C(C)C)c(O)cc2O)CC1
InChIInChI=1S/C25H34N2O6/c1-4-5-6-7-15-8-10-16(11-9-15)24(30)26-21-22(25(31)32)27-33-23(21)18-12-17(14(2)3)19(28)13-20(18)29/h12-16,28-29H,4-11H2,1-3H3,(H,26,30)(H,31,32)
InChIKeySKRAULPOPPDKKX-UHFFFAOYSA-N
XLogP5.90
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide
CID 147495811
4-butyl-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)cyclohexane-1-carboxamide
CID 16841154
4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide
CID 3603758
1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one
CID 160685278
4-butyl-N-(2-ethyl-6-methylphenyl)cyclohexane-1-carboxamide
CID 19206885
N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide
CID 43520432
3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid
CID 22422561
4-butyl-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 19206977
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazol-3-yl]butan-1-one
CID 162126862
4-butyl-N-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 16867353
4-butyl-N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]cyclohexane-1-carboxamide
CID 30607957

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid (CID 136970082) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid is CCCCCC1CCC(C(=O)Nc2c(C(=O)O)noc2-c2cc(C(C)C)c(O)cc2O)CC1.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid?
The InChIKey is SKRAULPOPPDKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-4-5-6-7-15-8-10-16(11-9-15)24(30)26-21-22(25(31)32)27-33-23(21)18-12-17(14(2)3)19(28)13-20(18)29/h12-16,28-29H,4-11H2,1-3H3,(H,26,30)(H,31,32).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 5.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-pentylcyclohexanecarbonyl)amino]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136970082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).