2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

C36H34Cl3F4N3O8 — CID 25028240

IUPAC2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
SMILESO=C(OCCOCCO[N+](=O)[O-])N1CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)C1
InChIInChI=1S/C36H34Cl3F4N3O8/c37-27-5-1-4-24(31(27)38)19-45(25-10-11-25)34(47)26-20-44(35(48)53-17-15-51-16-18-54-46(49)50)21-36(42,43)30(26)23-8-6-22(7-9-23)3-2-14-52-33-29(41)13-12-28(40)32(33)39/h1,4-9,12-13,25H,2-3,10-11,14-21H2
InChIKeyVINNJGZZZMCEOO-UHFFFAOYSA-N
MW819.03 g/mol
LogP8.19
Rot. Bonds17

About 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (PubChem CID 25028240) has the molecular formula C36H34Cl3F4N3O8 and a molecular weight of 819.03 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Name2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
PubChem CID25028240
Molecular FormulaC36H34Cl3F4N3O8
Molecular Weight819.03 g/mol
Exact Mass817.13
IUPAC Name2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
SMILESO=C(OCCOCCO[N+](=O)[O-])N1CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)C1
InChIInChI=1S/C36H34Cl3F4N3O8/c37-27-5-1-4-24(31(27)38)19-45(25-10-11-25)34(47)26-20-44(35(48)53-17-15-51-16-18-54-46(49)50)21-36(42,43)30(26)23-8-6-22(7-9-23)3-2-14-52-33-29(41)13-12-28(40)32(33)39/h1,4-9,12-13,25H,2-3,10-11,14-21H2
InChIKeyVINNJGZZZMCEOO-UHFFFAOYSA-N
XLogP8.19
TPSA120.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.03
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (CID 25028240) is 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is O=C(OCCOCCO[N+](=O)[O-])N1CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)C1.
What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
The InChIKey is VINNJGZZZMCEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl3F4N3O8/c37-27-5-1-4-24(31(27)38)19-45(25-10-11-25)34(47)26-20-44(35(48)53-17-15-51-16-18-54-46(49)50)21-36(42,43)30(26)23-8-6-22(7-9-23)3-2-14-52-33-29(41)13-12-28(40)32(33)39/h1,4-9,12-13,25H,2-3,10-11,14-21H2.
What are the key properties of 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate has a molecular weight of 819.03 g/mol, XLogP of 8.19, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 25028240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).