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

C38H40Cl3F2N3O8 — CID 25028474

IUPAC2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
SMILESCC1(C)CN(C(=O)OCCOCCO[N+](=O)[O-])CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
InChIInChI=1S/C38H40Cl3F2N3O8/c1-38(2)23-44(37(48)53-19-17-51-18-20-54-46(49)50)22-28(36(47)45(27-12-13-27)21-26-6-3-7-29(39)33(26)40)32(38)25-10-8-24(9-11-25)5-4-16-52-35-31(43)15-14-30(42)34(35)41/h3,6-11,14-15,27H,4-5,12-13,16-23H2,1-2H3
InChIKeyTYDADYWZDFOYHI-UHFFFAOYSA-N
MW811.11 g/mol
LogP8.58
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-dimethyl-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-dimethyl-2,6-dihydropyridine-1-carboxylate (PubChem CID 25028474) has the molecular formula C38H40Cl3F2N3O8 and a molecular weight of 811.11 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-dimethyl-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-dimethyl-2,6-dihydropyridine-1-carboxylate
PubChem CID25028474
Molecular FormulaC38H40Cl3F2N3O8
Molecular Weight811.11 g/mol
Exact Mass809.18
IUPAC Name2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
SMILESCC1(C)CN(C(=O)OCCOCCO[N+](=O)[O-])CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
InChIInChI=1S/C38H40Cl3F2N3O8/c1-38(2)23-44(37(48)53-19-17-51-18-20-54-46(49)50)22-28(36(47)45(27-12-13-27)21-26-6-3-7-29(39)33(26)40)32(38)25-10-8-24(9-11-25)5-4-16-52-35-31(43)15-14-30(42)34(35)41/h3,6-11,14-15,27H,4-5,12-13,16-23H2,1-2H3
InChIKeyTYDADYWZDFOYHI-UHFFFAOYSA-N
XLogP8.58
TPSA120.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.11
LogP ≤ 58.58
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-dimethyl-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-dimethyl-2,6-dihydropyridine-1-carboxylate (CID 25028474) is 2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-dimethyl-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-dimethyl-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-dimethyl-2,6-dihydropyridine-1-carboxylate is CC1(C)CN(C(=O)OCCOCCO[N+](=O)[O-])CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1.
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-dimethyl-2,6-dihydropyridine-1-carboxylate?
The InChIKey is TYDADYWZDFOYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl3F2N3O8/c1-38(2)23-44(37(48)53-19-17-51-18-20-54-46(49)50)22-28(36(47)45(27-12-13-27)21-26-6-3-7-29(39)33(26)40)32(38)25-10-8-24(9-11-25)5-4-16-52-35-31(43)15-14-30(42)34(35)41/h3,6-11,14-15,27H,4-5,12-13,16-23H2,1-2H3.
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-dimethyl-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-dimethyl-2,6-dihydropyridine-1-carboxylate has a molecular weight of 811.11 g/mol, XLogP of 8.58, 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-dimethyl-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 25028474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).