4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde

C63H59Cl2F3N6O9 — CID 157371862

About 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde

4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 157371862) has the molecular formula C63H59Cl2F3N6O9 and a molecular weight of 1172.10 g/mol. Its IUPAC name is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157371862
• Molecular Formula: C63H59Cl2F3N6O9
• Molecular Weight: 1172.10 g/mol
• Exact Mass: 1170.37
• IUPAC Name: 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(O)c(C(N)=O)cc34)cc2Cl)=C1.CC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCc5ccccc5)c(C(N)=O)cc34)cc2Cl)=C1.O=CC(F)(F)F
• InChI: InChI=1S/C34H32ClN3O4.C27H26ClN3O4.C2HF3O/c1-34(2,3)32-14-22(19-38-32)13-24(39)15-23-9-10-25(16-28(23)35)42-30-11-12-37-29-18-31(27(33(36)40)17-26(29)30)41-20-21-7-5-4-6-8-21;1-27(2,3)25-9-15(14-31-25)8-17(32)10-16-4-5-18(11-21(16)28)35-24-6-7-30-22-13-23(33)20(26(29)34)12-19(22)24;3-2(4,5)1-6/h4-12,14,16-18H,13,15,19-20H2,1-3H3,(H2,36,40);4-7,9,11-13,33H,8,10,14H2,1-3H3,(H2,29,34);1H
• InChIKey: BJWAHSYHQNEYHM-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 235.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.10
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde (CID 157371862) is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(O)c(C(N)=O)cc34)cc2Cl)=C1.CC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCc5ccccc5)c(C(N)=O)cc34)cc2Cl)=C1.O=CC(F)(F)F.

What is the InChIKey of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is BJWAHSYHQNEYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O4.C27H26ClN3O4.C2HF3O/c1-34(2,3)32-14-22(19-38-32)13-24(39)15-23-9-10-25(16-28(23)35)42-30-11-12-37-29-18-31(27(33(36)40)17-26(29)30)41-20-21-7-5-4-6-8-21;1-27(2,3)25-9-15(14-31-25)8-17(32)10-16-4-5-18(11-21(16)28)35-24-6-7-30-22-13-23(33)20(26(29)34)12-19(22)24;3-2(4,5)1-6/h4-12,14,16-18H,13,15,19-20H2,1-3H3,(H2,36,40);4-7,9,11-13,33H,8,10,14H2,1-3H3,(H2,29,34);1H.

What are the key properties of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde?

4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1172.10 g/mol, XLogP of 13.45, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-hydroxyquinoline-6-carboxamide;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-phenylmethoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157371862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).