ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C32H32N2O3 — CID 66579509

About ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66579509) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66579509
• Molecular Formula: C32H32N2O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.24
• IUPAC Name: ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC4CCc5ccccc5C4)cc3)cc2)CC1
• InChI: InChI=1S/C32H32N2O3/c1-3-36-31(35)32(18-19-32)27-15-12-24(13-16-27)23-8-10-25(11-9-23)30-29(21(2)34-37-30)33-28-17-14-22-6-4-5-7-26(22)20-28/h4-13,15-16,28,33H,3,14,17-20H2,1-2H3
• InChIKey: XJHKWGFXJQYODG-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66579509) is ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC4CCc5ccccc5C4)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is XJHKWGFXJQYODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-3-36-31(35)32(18-19-32)27-15-12-24(13-16-27)23-8-10-25(11-9-23)30-29(21(2)34-37-30)33-28-17-14-22-6-4-5-7-26(22)20-28/h4-13,15-16,28,33H,3,14,17-20H2,1-2H3.

What are the key properties of ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66579509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).