4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H38Cl3N3O9 — CID 59391915

IUPAC4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(Cl)ccc1OCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)CN(C(=O)OCCCCO[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C36H38Cl3N3O9/c1-47-33-21-26(37)9-14-32(33)49-20-19-48-28-12-7-24(8-13-28)29-15-16-40(36(44)50-17-2-3-18-51-42(45)46)23-30(29)35(43)41(27-10-11-27)22-25-5-4-6-31(38)34(25)39/h4-9,12-14,21,27H,2-3,10-11,15-20,22-23H2,1H3
InChIKeyTVRKPYIUQUPXFH-UHFFFAOYSA-N
MW763.07 g/mol
LogP7.89
Rot. Bonds17

About 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59391915) has the molecular formula C36H38Cl3N3O9 and a molecular weight of 763.07 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59391915
Molecular FormulaC36H38Cl3N3O9
Molecular Weight763.07 g/mol
Exact Mass761.17
IUPAC Name4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(Cl)ccc1OCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)CN(C(=O)OCCCCO[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C36H38Cl3N3O9/c1-47-33-21-26(37)9-14-32(33)49-20-19-48-28-12-7-24(8-13-28)29-15-16-40(36(44)50-17-2-3-18-51-42(45)46)23-30(29)35(43)41(27-10-11-27)22-25-5-4-6-31(38)34(25)39/h4-9,12-14,21,27H,2-3,10-11,15-20,22-23H2,1H3
InChIKeyTVRKPYIUQUPXFH-UHFFFAOYSA-N
XLogP7.89
TPSA129.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.07
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59391915) is 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(Cl)ccc1OCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)CN(C(=O)OCCCCO[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is TVRKPYIUQUPXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl3N3O9/c1-47-33-21-26(37)9-14-32(33)49-20-19-48-28-12-7-24(8-13-28)29-15-16-40(36(44)50-17-2-3-18-51-42(45)46)23-30(29)35(43)41(27-10-11-27)22-25-5-4-6-31(38)34(25)39/h4-9,12-14,21,27H,2-3,10-11,15-20,22-23H2,1H3.
What are the key properties of 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 763.07 g/mol, XLogP of 7.89, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59391915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).