ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate

C28H31NO5 — CID 10367053

About ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate

ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate (PubChem CID 10367053) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
• PubChem CID: 10367053
• Molecular Formula: C28H31NO5
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.22
• IUPAC Name: ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
• SMILES: CCOC(=O)CCC1=CCCc2c(OCCc3nc(-c4ccc(CO)cc4)oc3C)cccc21
• InChI: InChI=1S/C28H31NO5/c1-3-32-27(31)15-14-21-6-4-8-24-23(21)7-5-9-26(24)33-17-16-25-19(2)34-28(29-25)22-12-10-20(18-30)11-13-22/h5-7,9-13,30H,3-4,8,14-18H2,1-2H3
• InChIKey: UNEZUGUVXGMOQI-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate?

The IUPAC name of ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate (CID 10367053) is ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate?

The canonical SMILES for ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate is CCOC(=O)CCC1=CCCc2c(OCCc3nc(-c4ccc(CO)cc4)oc3C)cccc21.

What is the InChIKey of ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate?

The InChIKey is UNEZUGUVXGMOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-3-32-27(31)15-14-21-6-4-8-24-23(21)7-5-9-26(24)33-17-16-25-19(2)34-28(29-25)22-12-10-20(18-30)11-13-22/h5-7,9-13,30H,3-4,8,14-18H2,1-2H3.

What are the key properties of ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate?

ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate has a molecular weight of 461.56 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 10367053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).