2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H35ClF3N3O11 — CID 59391904

IUPAC2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCOCCO[N+](=O)[O-])N1CCC(c2ccc(OCCOc3c(F)cc(F)cc3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1
InChIInChI=1S/C36H35ClF3N3O11/c37-29-18-33-32(52-21-53-33)15-23(29)19-42(25-3-4-25)35(44)28-20-41(36(45)51-11-9-48-10-14-54-43(46)47)8-7-27(28)22-1-5-26(6-2-22)49-12-13-50-34-30(39)16-24(38)17-31(34)40/h1-2,5-6,15-18,25H,3-4,7-14,19-21H2
InChIKeyUVAOCHYVQVSNQB-UHFFFAOYSA-N
MW778.13 g/mol
LogP5.96
Rot. Bonds17

About 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59391904) has the molecular formula C36H35ClF3N3O11 and a molecular weight of 778.13 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59391904
Molecular FormulaC36H35ClF3N3O11
Molecular Weight778.13 g/mol
Exact Mass777.19
IUPAC Name2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCOCCO[N+](=O)[O-])N1CCC(c2ccc(OCCOc3c(F)cc(F)cc3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1
InChIInChI=1S/C36H35ClF3N3O11/c37-29-18-33-32(52-21-53-33)15-23(29)19-42(25-3-4-25)35(44)28-20-41(36(45)51-11-9-48-10-14-54-43(46)47)8-7-27(28)22-1-5-26(6-2-22)49-12-13-50-34-30(39)16-24(38)17-31(34)40/h1-2,5-6,15-18,25H,3-4,7-14,19-21H2
InChIKeyUVAOCHYVQVSNQB-UHFFFAOYSA-N
XLogP5.96
TPSA148.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.13
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59391904) is 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCCOCCO[N+](=O)[O-])N1CCC(c2ccc(OCCOc3c(F)cc(F)cc3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1.
What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UVAOCHYVQVSNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF3N3O11/c37-29-18-33-32(52-21-53-33)15-23(29)19-42(25-3-4-25)35(44)28-20-41(36(45)51-11-9-48-10-14-54-43(46)47)8-7-27(28)22-1-5-26(6-2-22)49-12-13-50-34-30(39)16-24(38)17-31(34)40/h1-2,5-6,15-18,25H,3-4,7-14,19-21H2.
What are the key properties of 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 778.13 g/mol, XLogP of 5.96, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethoxy)ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59391904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).