ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C25H23F6NO4 — CID 155181475

About ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 155181475) has the molecular formula C25H23F6NO4 and a molecular weight of 515.45 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 155181475
• Molecular Formula: C25H23F6NO4
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.15
• IUPAC Name: ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
• InChI: InChI=1S/C25H23F6NO4/c1-3-35-22(33)9-5-15-4-6-17-7-8-21(20(17)12-15)32(2)23(34)36-14-16-10-18(24(26,27)28)13-19(11-16)25(29,30)31/h4-6,9-13,21H,3,7-8,14H2,1-2H3/b9-5+
• InChIKey: VDMAGSKLKYBQNQ-WEVVVXLNSA-N
• XLogP: 6.56
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 155181475) is ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.

What is the InChIKey of ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is VDMAGSKLKYBQNQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H23F6NO4/c1-3-35-22(33)9-5-15-4-6-17-7-8-21(20(17)12-15)32(2)23(34)36-14-16-10-18(24(26,27)28)13-19(11-16)25(29,30)31/h4-6,9-13,21H,3,7-8,14H2,1-2H3/b9-5+.

What are the key properties of ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 515.45 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 155181475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).