4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C38H38Cl2F3N3O8 — CID 59391887

About 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 59391887) has the molecular formula C38H38Cl2F3N3O8 and a molecular weight of 792.63 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 59391887
• Molecular Formula: C38H38Cl2F3N3O8
• Molecular Weight: 792.63 g/mol
• Exact Mass: 791.20
• IUPAC Name: 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: O=C(C1=C(Oc2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CC2CCC1N2C(=O)OCCCCO[N+](=O)[O-])N(Cc1cccc(Cl)c1Cl)C1CC1
• InChI: InChI=1S/C38H38Cl2F3N3O8/c39-28-7-3-6-24(34(28)40)22-44(25-10-11-25)37(47)33-31-17-12-26(45(31)38(48)52-18-1-2-20-53-46(49)50)21-32(33)54-27-13-8-23(9-14-27)5-4-19-51-36-30(42)16-15-29(41)35(36)43/h3,6-9,13-16,25-26,31H,1-2,4-5,10-12,17-22H2
• InChIKey: VAXIECJAIBJCCD-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 120.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.63
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 59391887) is 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(C1=C(Oc2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CC2CCC1N2C(=O)OCCCCO[N+](=O)[O-])N(Cc1cccc(Cl)c1Cl)C1CC1.

What is the InChIKey of 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is VAXIECJAIBJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2F3N3O8/c39-28-7-3-6-24(34(28)40)22-44(25-10-11-25)37(47)33-31-17-12-26(45(31)38(48)52-18-1-2-20-53-46(49)50)21-32(33)54-27-13-8-23(9-14-27)5-4-19-51-36-30(42)16-15-29(41)35(36)43/h3,6-9,13-16,25-26,31H,1-2,4-5,10-12,17-22H2.

What are the key properties of 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 792.63 g/mol, XLogP of 8.61, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenoxy]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 59391887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).