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

C30H36N2O5 — CID 21046512

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

ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate (PubChem CID 21046512) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
• PubChem CID: 21046512
• Molecular Formula: C30H36N2O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.26
• IUPAC Name: ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
• SMILES: CCOC(=O)CN(Cc1ccccn1)C(=O)c1ccc(Cc2c(C)c(C)c3c(c2C)CCC(C)(C)O3)o1
• InChI: InChI=1S/C30H36N2O5/c1-7-35-27(33)18-32(17-22-10-8-9-15-31-22)29(34)26-12-11-23(36-26)16-25-19(2)20(3)28-24(21(25)4)13-14-30(5,6)37-28/h8-12,15H,7,13-14,16-18H2,1-6H3
• InChIKey: LLEIRCJNUFIOAU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate (CID 21046512) is ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate.

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

The canonical SMILES for ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate is CCOC(=O)CN(Cc1ccccn1)C(=O)c1ccc(Cc2c(C)c(C)c3c(c2C)CCC(C)(C)O3)o1.

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

The InChIKey is LLEIRCJNUFIOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-7-35-27(33)18-32(17-22-10-8-9-15-31-22)29(34)26-12-11-23(36-26)16-25-19(2)20(3)28-24(21(25)4)13-14-30(5,6)37-28/h8-12,15H,7,13-14,16-18H2,1-6H3.

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

ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate has a molecular weight of 504.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate is sourced from PubChem (CID 21046512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).