[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate

C22H17N3O4 — CID 16621087

IUPAC[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCNc3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O4/c23-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)29-22(26)13-14-24-20-3-1-2-4-21(20)25(27)28/h1-12,24H,13-14H2
InChIKeyMJUXUHLDRIWMTR-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.54
Rot. Bonds7

About [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate

[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate (PubChem CID 16621087) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate
PubChem CID16621087
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCNc3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O4/c23-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)29-22(26)13-14-24-20-3-1-2-4-21(20)25(27)28/h1-12,24H,13-14H2
InChIKeyMJUXUHLDRIWMTR-UHFFFAOYSA-N
XLogP4.54
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.54
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate
CID 16797635
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate
CID 60573516
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517670
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
4-cyano-N-(2-nitrophenyl)benzamide
CID 103601565
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
[4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 26288729
2-[4-(4-cyanophenyl)phenoxy]-N-(2-methyl-6-nitrophenyl)acetamide
CID 4789874

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate (CID 16621087) is [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate is N#Cc1ccc(-c2ccc(OC(=O)CCNc3ccccc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate?
The InChIKey is MJUXUHLDRIWMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c23-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)29-22(26)13-14-24-20-3-1-2-4-21(20)25(27)28/h1-12,24H,13-14H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate?
[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate has a molecular weight of 387.40 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate is sourced from PubChem (CID 16621087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).