methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate

C25H23N3O5 — CID 21464165

IUPACmethyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cc2ncc(NC(=O)C3CC3)c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H23N3O5/c1-15-22(27-24(29)18-11-12-18)14-26-21(23(15)28(31)32)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)25(30)33-2/h3-10,14,18H,11-13H2,1-2H3,(H,27,29)
InChIKeyRJVDCDLMKSCJHH-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.69
Rot. Bonds7

About methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate

methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate (PubChem CID 21464165) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate
PubChem CID21464165
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Namemethyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cc2ncc(NC(=O)C3CC3)c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H23N3O5/c1-15-22(27-24(29)18-11-12-18)14-26-21(23(15)28(31)32)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)25(30)33-2/h3-10,14,18H,11-13H2,1-2H3,(H,27,29)
InChIKeyRJVDCDLMKSCJHH-UHFFFAOYSA-N
XLogP4.69
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
CID 45110275
methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
CID 54200264
methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate
CID 135393790
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate
CID 30363740
methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149471
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
methyl 2-methyl-3-[(1-methylpiperidine-4-carbonyl)amino]benzoate
CID 50875352
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 142629701
methyl 2-[[4-(prop-2-enylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109144986
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate (CID 21464165) is methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(Cc2ncc(NC(=O)C3CC3)c(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate?
The InChIKey is RJVDCDLMKSCJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-15-22(27-24(29)18-11-12-18)14-26-21(23(15)28(31)32)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)25(30)33-2/h3-10,14,18H,11-13H2,1-2H3,(H,27,29).
What are the key properties of methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate?
methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate has a molecular weight of 445.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate is sourced from PubChem (CID 21464165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).