propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C29H37F3N2O4 — CID 70245518

About propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 70245518) has the molecular formula C29H37F3N2O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 70245518
• Molecular Formula: C29H37F3N2O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: C=C(C)C1CC=C(CCOC(=O)NC2CC(C3CC3)N(C(=O)OC(C)C)c3ccc(C(F)(F)F)cc32)CC1
• InChI: InChI=1S/C29H37F3N2O4/c1-17(2)20-7-5-19(6-8-20)13-14-37-27(35)33-24-16-26(21-9-10-21)34(28(36)38-18(3)4)25-12-11-22(15-23(24)25)29(30,31)32/h5,11-12,15,18,20-21,24,26H,1,6-10,13-14,16H2,2-4H3,(H,33,35)
• InChIKey: MPYGQYMOQUIAMQ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 70245518) is propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is C=C(C)C1CC=C(CCOC(=O)NC2CC(C3CC3)N(C(=O)OC(C)C)c3ccc(C(F)(F)F)cc32)CC1.

What is the InChIKey of propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is MPYGQYMOQUIAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N2O4/c1-17(2)20-7-5-19(6-8-20)13-14-37-27(35)33-24-16-26(21-9-10-21)34(28(36)38-18(3)4)25-12-11-22(15-23(24)25)29(30,31)32/h5,11-12,15,18,20-21,24,26H,1,6-10,13-14,16H2,2-4H3,(H,33,35).

What are the key properties of propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-cyclopropyl-4-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 70245518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).