4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate

C49H54ClF2N5O14 — CID 25027808

IUPAC4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CN(C(=O)OCCCCO[N+](=O)[O-])C2)C2CC2)ccnc1OCC(C)OC(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C49H54ClF2N5O14/c1-31(70-48(60)71-38-11-7-9-34(25-38)29-69-57(63)64)28-67-45-32(2)36(20-21-53-45)26-55(37-16-17-37)46(58)39-27-54(47(59)66-22-5-6-24-68-56(61)62)30-49(3,4)42(39)35-14-12-33(13-15-35)10-8-23-65-44-41(52)19-18-40(51)43(44)50/h7,9,11-15,18-21,25,31,37H,5-6,8,10,16-17,22-24,26-30H2,1-4H3
InChIKeyCFGSXZMENOKSGN-UHFFFAOYSA-N
MW1010.44 g/mol
LogP9.44
Rot. Bonds24

About 4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate

4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate (PubChem CID 25027808) has the molecular formula C49H54ClF2N5O14 and a molecular weight of 1010.44 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]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-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
PubChem CID25027808
Molecular FormulaC49H54ClF2N5O14
Molecular Weight1010.44 g/mol
Exact Mass1009.33
IUPAC Name4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CN(C(=O)OCCCCO[N+](=O)[O-])C2)C2CC2)ccnc1OCC(C)OC(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C49H54ClF2N5O14/c1-31(70-48(60)71-38-11-7-9-34(25-38)29-69-57(63)64)28-67-45-32(2)36(20-21-53-45)26-55(37-16-17-37)46(58)39-27-54(47(59)66-22-5-6-24-68-56(61)62)30-49(3,4)42(39)35-14-12-33(13-15-35)10-8-23-65-44-41(52)19-18-40(51)43(44)50/h7,9,11-15,18-21,25,31,37H,5-6,8,10,16-17,22-24,26-30H2,1-4H3
InChIKeyCFGSXZMENOKSGN-UHFFFAOYSA-N
XLogP9.44
TPSA221.47 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.44
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]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-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]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-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate (CID 25027808) is 4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]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-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]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-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CN(C(=O)OCCCCO[N+](=O)[O-])C2)C2CC2)ccnc1OCC(C)OC(=O)Oc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of 4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate?
The InChIKey is CFGSXZMENOKSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54ClF2N5O14/c1-31(70-48(60)71-38-11-7-9-34(25-38)29-69-57(63)64)28-67-45-32(2)36(20-21-53-45)26-55(37-16-17-37)46(58)39-27-54(47(59)66-22-5-6-24-68-56(61)62)30-49(3,4)42(39)35-14-12-33(13-15-35)10-8-23-65-44-41(52)19-18-40(51)43(44)50/h7,9,11-15,18-21,25,31,37H,5-6,8,10,16-17,22-24,26-30H2,1-4H3.
What are the key properties of 4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate?
4-nitrooxybutyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate has a molecular weight of 1010.44 g/mol, XLogP of 9.44, 24 rotatable bonds, 0 hydrogen bond donors, and 15 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-[[3-methyl-2-[2-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 25027808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).