[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate

C20H28N2O7 — CID 141228828

IUPAC[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
SMILESCOc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)CO[N+](=O)[O-]
InChIInChI=1S/C20H28N2O7/c1-15(2)8-6-4-5-7-9-19(23)21-13-16-10-11-17(18(12-16)27-3)29-20(24)14-28-22(25)26/h6,8,10-12,15H,4-5,7,9,13-14H2,1-3H3,(H,21,23)
InChIKeyKQNWXCPQCLQMQE-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.20
Rot. Bonds13

About [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate

[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate (PubChem CID 141228828) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate.

Molecular Properties

Compound Name[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
PubChem CID141228828
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
SMILESCOc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)CO[N+](=O)[O-]
InChIInChI=1S/C20H28N2O7/c1-15(2)8-6-4-5-7-9-19(23)21-13-16-10-11-17(18(12-16)27-3)29-20(24)14-28-22(25)26/h6,8,10-12,15H,4-5,7,9,13-14H2,1-3H3,(H,21,23)
InChIKeyKQNWXCPQCLQMQE-UHFFFAOYSA-N
XLogP3.20
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 88979114
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate
CID 143320648

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate?
The IUPAC name of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate (CID 141228828) is [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate.
What is the SMILES notation for [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate?
The canonical SMILES for [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate is COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)CO[N+](=O)[O-].
What is the InChIKey of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate?
The InChIKey is KQNWXCPQCLQMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-15(2)8-6-4-5-7-9-19(23)21-13-16-10-11-17(18(12-16)27-3)29-20(24)14-28-22(25)26/h6,8,10-12,15H,4-5,7,9,13-14H2,1-3H3,(H,21,23).
What are the key properties of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate?
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate has a molecular weight of 408.45 g/mol, XLogP of 3.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate is sourced from PubChem (CID 141228828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).