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

C37H37Cl3FN3O11 — CID 143538167

IUPAC3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCCOCCO[N+](=O)[O-])N1CCC(c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1
InChIInChI=1S/C37H37Cl3FN3O11/c38-30-19-34-33(53-22-54-34)16-24(30)20-43(26-4-5-26)36(45)29-21-42(37(46)52-11-1-10-49-12-15-55-44(47)48)9-8-28(29)23-2-6-27(7-3-23)50-13-14-51-35-31(39)17-25(41)18-32(35)40/h2-3,6-7,16-19,26H,1,4-5,8-15,20-22H2
InChIKeyGWVVRHWAGYQDSZ-UHFFFAOYSA-N
MW825.07 g/mol
LogP7.37
Rot. Bonds18

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

3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143538167) has the molecular formula C37H37Cl3FN3O11 and a molecular weight of 825.07 g/mol. Its IUPAC name is 3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID143538167
Molecular FormulaC37H37Cl3FN3O11
Molecular Weight825.07 g/mol
Exact Mass823.15
IUPAC Name3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCCOCCO[N+](=O)[O-])N1CCC(c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1
InChIInChI=1S/C37H37Cl3FN3O11/c38-30-19-34-33(53-22-54-34)16-24(30)20-43(26-4-5-26)36(45)29-21-42(37(46)52-11-1-10-49-12-15-55-44(47)48)9-8-28(29)23-2-6-27(7-3-23)50-13-14-51-35-31(39)17-25(41)18-32(35)40/h2-3,6-7,16-19,26H,1,4-5,8-15,20-22H2
InChIKeyGWVVRHWAGYQDSZ-UHFFFAOYSA-N
XLogP7.37
TPSA148.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 57.37
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 3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143538167) is 3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCCCOCCO[N+](=O)[O-])N1CCC(c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1.
What is the InChIKey of 3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GWVVRHWAGYQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37Cl3FN3O11/c38-30-19-34-33(53-22-54-34)16-24(30)20-43(26-4-5-26)36(45)29-21-42(37(46)52-11-1-10-49-12-15-55-44(47)48)9-8-28(29)23-2-6-27(7-3-23)50-13-14-51-35-31(39)17-25(41)18-32(35)40/h2-3,6-7,16-19,26H,1,4-5,8-15,20-22H2.
What are the key properties of 3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 825.07 g/mol, XLogP of 7.37, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrooxyethoxy)propyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143538167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).