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

C31H34N2O4 — CID 66582164

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

ethyl 1-[4-[4-[4-[4-(1,2-dihydropyridin-4-yl)-1-hydroxybutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66582164) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[4-(1,2-dihydropyridin-4-yl)-1-hydroxybutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[4-(1,2-dihydropyridin-4-yl)-1-hydroxybutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66582164
• Molecular Formula: C31H34N2O4
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.25
• IUPAC Name: ethyl 1-[4-[4-[4-[4-(1,2-dihydropyridin-4-yl)-1-hydroxybutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)CCCC4=CCNC=C4)cc3)cc2)CC1
• InChI: InChI=1S/C31H34N2O4/c1-3-36-30(35)31(17-18-31)26-13-11-24(12-14-26)23-7-9-25(10-8-23)29-28(21(2)33-37-29)27(34)6-4-5-22-15-19-32-20-16-22/h7-16,19,27,32,34H,3-6,17-18,20H2,1-2H3
• InChIKey: JEOTYIZHOLQDIT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[4-[4-(1,2-dihydropyridin-4-yl)-1-hydroxybutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66582164) is ethyl 1-[4-[4-[4-[4-(1,2-dihydropyridin-4-yl)-1-hydroxybutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[4-[4-(1,2-dihydropyridin-4-yl)-1-hydroxybutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)CCCC4=CCNC=C4)cc3)cc2)CC1.

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

The InChIKey is JEOTYIZHOLQDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-3-36-30(35)31(17-18-31)26-13-11-24(12-14-26)23-7-9-25(10-8-23)29-28(21(2)33-37-29)27(34)6-4-5-22-15-19-32-20-16-22/h7-16,19,27,32,34H,3-6,17-18,20H2,1-2H3.

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

ethyl 1-[4-[4-[4-[4-(1,2-dihydropyridin-4-yl)-1-hydroxybutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[4-(1,2-dihydropyridin-4-yl)-1-hydroxybutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66582164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).