ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

C23H29ClN2O4 — CID 108742814

IUPACethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCCCC1CCC(C(=O)Nc2onc(-c3ccc(Cl)cc3)c2C(=O)OCC)CC1
InChIInChI=1S/C23H29ClN2O4/c1-3-5-6-15-7-9-17(10-8-15)21(27)25-22-19(23(28)29-4-2)20(26-30-22)16-11-13-18(24)14-12-16/h11-15,17H,3-10H2,1-2H3,(H,25,27)
InChIKeyFASVCPHQDSKVAD-UHFFFAOYSA-N
MW432.95 g/mol
LogP6.11
Rot. Bonds8

About ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 108742814) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID108742814
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Nameethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCCCC1CCC(C(=O)Nc2onc(-c3ccc(Cl)cc3)c2C(=O)OCC)CC1
InChIInChI=1S/C23H29ClN2O4/c1-3-5-6-15-7-9-17(10-8-15)21(27)25-22-19(23(28)29-4-2)20(26-30-22)16-11-13-18(24)14-12-16/h11-15,17H,3-10H2,1-2H3,(H,25,27)
InChIKeyFASVCPHQDSKVAD-UHFFFAOYSA-N
XLogP6.11
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (CID 108742814) is ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is CCCCC1CCC(C(=O)Nc2onc(-c3ccc(Cl)cc3)c2C(=O)OCC)CC1.
What is the InChIKey of ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is FASVCPHQDSKVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-3-5-6-15-7-9-17(10-8-15)21(27)25-22-19(23(28)29-4-2)20(26-30-22)16-11-13-18(24)14-12-16/h11-15,17H,3-10H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 432.95 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108742814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).