ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate

C28H29ClN2O5 — CID 68751344

About ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate

ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 68751344) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 68751344
• Molecular Formula: C28H29ClN2O5
• Molecular Weight: 509.00 g/mol
• Exact Mass: 508.18
• IUPAC Name: ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate
• SMILES: CCOC(=O)C1CC=C(c2cccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)c2)CC1
• InChI: InChI=1S/C28H29ClN2O5/c1-4-34-27(32)20-14-12-19(13-15-20)21-8-7-9-22(16-21)26-25(17(2)31-36-26)30-28(33)35-18(3)23-10-5-6-11-24(23)29/h5-12,16,18,20H,4,13-15H2,1-3H3,(H,30,33)
• InChIKey: VKOYUWLMVXVTCC-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.00
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate (CID 68751344) is ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)c2)CC1.

What is the InChIKey of ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is VKOYUWLMVXVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5/c1-4-34-27(32)20-14-12-19(13-15-20)21-8-7-9-22(16-21)26-25(17(2)31-36-26)30-28(33)35-18(3)23-10-5-6-11-24(23)29/h5-12,16,18,20H,4,13-15H2,1-3H3,(H,30,33).

What are the key properties of ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate?

ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 509.00 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 68751344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).