ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate

C28H34N2O4 — CID 66578760

About ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate

ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate (PubChem CID 66578760) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
• PubChem CID: 66578760
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
• SMILES: CCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4NC(C)CCCO)cc3)cc2)CC1
• InChI: InChI=1S/C28H34N2O4/c1-4-33-25(32)18-28(15-16-28)24-13-11-22(12-14-24)21-7-9-23(10-8-21)27-26(20(3)30-34-27)29-19(2)6-5-17-31/h7-14,19,29,31H,4-6,15-18H2,1-3H3
• InChIKey: SMMCZPJRUVXOAO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate (CID 66578760) is ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate.

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

The canonical SMILES for ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate is CCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4NC(C)CCCO)cc3)cc2)CC1.

What is the InChIKey of ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?

The InChIKey is SMMCZPJRUVXOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-33-25(32)18-28(15-16-28)24-13-11-22(12-14-24)21-7-9-23(10-8-21)27-26(20(3)30-34-27)29-19(2)6-5-17-31/h7-14,19,29,31H,4-6,15-18H2,1-3H3.

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

ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate has a molecular weight of 462.59 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate is sourced from PubChem (CID 66578760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).