2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate

C47H54ClF2N5O16 — CID 143538112

About 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate

2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate (PubChem CID 143538112) has the molecular formula C47H54ClF2N5O16 and a molecular weight of 1018.42 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate
• PubChem CID: 143538112
• Molecular Formula: C47H54ClF2N5O16
• Molecular Weight: 1018.42 g/mol
• Exact Mass: 1017.32
• IUPAC Name: 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate
• SMILES: Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC34COCC3N(C(=O)OCCOCCO[N+](=O)[O-])C24)C2CC2)ccnc1CCCOC(=O)OCCOCCO[N+](=O)[O-]
• InChI: InChI=1S/C47H54ClF2N5O16/c1-30-33(14-15-51-38(30)5-3-17-68-46(58)69-23-19-64-21-25-71-55(61)62)27-52(34-10-11-34)44(56)40-35(32-8-6-31(7-9-32)4-2-16-66-42-37(50)13-12-36(49)41(42)48)26-47-29-65-28-39(47)53(43(40)47)45(57)67-22-18-63-20-24-70-54(59)60/h6-9,12-15,34,39,43H,2-5,10-11,16-29H2,1H3
• InChIKey: IGUHMDIWJMGNJU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 239.93 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.42
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate (CID 143538112) is 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate.

What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate?

The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC34COCC3N(C(=O)OCCOCCO[N+](=O)[O-])C24)C2CC2)ccnc1CCCOC(=O)OCCOCCO[N+](=O)[O-].

What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate?

The InChIKey is IGUHMDIWJMGNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClF2N5O16/c1-30-33(14-15-51-38(30)5-3-17-68-46(58)69-23-19-64-21-25-71-55(61)62)27-52(34-10-11-34)44(56)40-35(32-8-6-31(7-9-32)4-2-16-66-42-37(50)13-12-36(49)41(42)48)26-47-29-65-28-39(47)53(43(40)47)45(57)67-22-18-63-20-24-70-54(59)60/h6-9,12-15,34,39,43H,2-5,10-11,16-29H2,1H3.

What are the key properties of 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate?

2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate has a molecular weight of 1018.42 g/mol, XLogP of 6.42, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethoxy)ethyl 9-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-[cyclopropyl-[[3-methyl-2-[3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propyl]-4-pyridinyl]methyl]carbamoyl]-3-oxa-6-azatricyclo[5.3.0.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 143538112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).