ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate

C30H37NO6 — CID 21046482

About ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate

ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate (PubChem CID 21046482) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate
• PubChem CID: 21046482
• Molecular Formula: C30H37NO6
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.26
• IUPAC Name: ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate
• SMILES: CCOC(=O)CCN(Cc1ccco1)C(=O)c1ccc(Cc2c(C)c(C)c3c(c2C)CCC(C)(C)O3)o1
• InChI: InChI=1S/C30H37NO6/c1-7-34-27(32)13-15-31(18-23-9-8-16-35-23)29(33)26-11-10-22(36-26)17-25-19(2)20(3)28-24(21(25)4)12-14-30(5,6)37-28/h8-11,16H,7,12-15,17-18H2,1-6H3
• InChIKey: JREOPPBGGSISHX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 82.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate?

The IUPAC name of ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate (CID 21046482) is ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate?

The canonical SMILES for ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate is CCOC(=O)CCN(Cc1ccco1)C(=O)c1ccc(Cc2c(C)c(C)c3c(c2C)CCC(C)(C)O3)o1.

What is the InChIKey of ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate?

The InChIKey is JREOPPBGGSISHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO6/c1-7-34-27(32)13-15-31(18-23-9-8-16-35-23)29(33)26-11-10-22(36-26)17-25-19(2)20(3)28-24(21(25)4)12-14-30(5,6)37-28/h8-11,16H,7,12-15,17-18H2,1-6H3.

What are the key properties of ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate?

ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate has a molecular weight of 507.63 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[furan-2-ylmethyl-[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]propanoate is sourced from PubChem (CID 21046482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).