methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate

C20H20N2O7 — CID 88663022

IUPACmethyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate
SMILESCOC(=O)CN(C(=O)CCCOc1ccc([N+](=O)[O-])c(C=O)c1)c1ccccc1
InChIInChI=1S/C20H20N2O7/c1-28-20(25)13-21(16-6-3-2-4-7-16)19(24)8-5-11-29-17-9-10-18(22(26)27)15(12-17)14-23/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3
InChIKeyBLBCMDKSLDSQJC-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.77
Rot. Bonds10

About methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate

methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate (PubChem CID 88663022) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate
PubChem CID88663022
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Namemethyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate
SMILESCOC(=O)CN(C(=O)CCCOc1ccc([N+](=O)[O-])c(C=O)c1)c1ccccc1
InChIInChI=1S/C20H20N2O7/c1-28-20(25)13-21(16-6-3-2-4-7-16)19(24)8-5-11-29-17-9-10-18(22(26)27)15(12-17)14-23/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3
InChIKeyBLBCMDKSLDSQJC-UHFFFAOYSA-N
XLogP2.77
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide
CID 13364984
methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate
CID 88661428
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide
CID 88601846
5-(2-chloroethoxy)-2-nitrobenzaldehyde
CID 14177143
methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate
CID 70434636
1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea
CID 19773195
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
N-benzhydryl-2-(3-formyl-4-nitrophenoxy)propanamide
CID 57253721
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549
methyl 2-[ethyl(4-phenoxybutanoyl)amino]acetate
CID 61383353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate?
The IUPAC name of methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate (CID 88663022) is methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate.
What is the SMILES notation for methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate?
The canonical SMILES for methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate is COC(=O)CN(C(=O)CCCOc1ccc([N+](=O)[O-])c(C=O)c1)c1ccccc1.
What is the InChIKey of methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate?
The InChIKey is BLBCMDKSLDSQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-28-20(25)13-21(16-6-3-2-4-7-16)19(24)8-5-11-29-17-9-10-18(22(26)27)15(12-17)14-23/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3.
What are the key properties of methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate?
methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate has a molecular weight of 400.39 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate is sourced from PubChem (CID 88663022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).