4-nitrooxybutyl 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

C38H40Cl3F2N3O7 — CID 25028473

IUPAC4-nitrooxybutyl 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)OCCCCO[N+](=O)[O-])CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
InChIInChI=1S/C38H40Cl3F2N3O7/c1-38(2)23-44(37(48)52-18-3-4-20-53-46(49)50)22-28(36(47)45(27-14-15-27)21-26-8-5-9-29(39)33(26)40)32(38)25-12-10-24(11-13-25)7-6-19-51-35-31(43)17-16-30(42)34(35)41/h5,8-13,16-17,27H,3-4,6-7,14-15,18-23H2,1-2H3
InChIKeyXOZRPPIDWFXPFN-UHFFFAOYSA-N
MW795.11 g/mol
LogP9.35
Rot. Bonds16

About 4-nitrooxybutyl 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

4-nitrooxybutyl 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 25028473) has the molecular formula C38H40Cl3F2N3O7 and a molecular weight of 795.11 g/mol. Its IUPAC name is 4-nitrooxybutyl 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 Name4-nitrooxybutyl 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 CID25028473
Molecular FormulaC38H40Cl3F2N3O7
Molecular Weight795.11 g/mol
Exact Mass793.19
IUPAC Name4-nitrooxybutyl 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)OCCCCO[N+](=O)[O-])CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
InChIInChI=1S/C38H40Cl3F2N3O7/c1-38(2)23-44(37(48)52-18-3-4-20-53-46(49)50)22-28(36(47)45(27-14-15-27)21-26-8-5-9-29(39)33(26)40)32(38)25-12-10-24(11-13-25)7-6-19-51-35-31(43)17-16-30(42)34(35)41/h5,8-13,16-17,27H,3-4,6-7,14-15,18-23H2,1-2H3
InChIKeyXOZRPPIDWFXPFN-UHFFFAOYSA-N
XLogP9.35
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.11
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 4-nitrooxybutyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 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 4-nitrooxybutyl 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 25028473) is 4-nitrooxybutyl 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 4-nitrooxybutyl 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 4-nitrooxybutyl 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)OCCCCO[N+](=O)[O-])CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1.
What is the InChIKey of 4-nitrooxybutyl 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 XOZRPPIDWFXPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl3F2N3O7/c1-38(2)23-44(37(48)52-18-3-4-20-53-46(49)50)22-28(36(47)45(27-14-15-27)21-26-8-5-9-29(39)33(26)40)32(38)25-12-10-24(11-13-25)7-6-19-51-35-31(43)17-16-30(42)34(35)41/h5,8-13,16-17,27H,3-4,6-7,14-15,18-23H2,1-2H3.
What are the key properties of 4-nitrooxybutyl 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?
4-nitrooxybutyl 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 795.11 g/mol, XLogP of 9.35, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 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 25028473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).