3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate

C18H17NO4 — CID 173249563

IUPAC3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate
SMILESNc1ccc(C(OC=O)C(=O)OCC=Cc2ccccc2)cc1
InChIInChI=1S/C18H17NO4/c19-16-10-8-15(9-11-16)17(23-13-20)18(21)22-12-4-7-14-5-2-1-3-6-14/h1-11,13,17H,12,19H2
InChIKeyBAQJIRSANIFDMD-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.74
Rot. Bonds7

About 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate

3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate (PubChem CID 173249563) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate
PubChem CID173249563
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate
SMILESNc1ccc(C(OC=O)C(=O)OCC=Cc2ccccc2)cc1
InChIInChI=1S/C18H17NO4/c19-16-10-8-15(9-11-16)17(23-13-20)18(21)22-12-4-7-14-5-2-1-3-6-14/h1-11,13,17H,12,19H2
InChIKeyBAQJIRSANIFDMD-UHFFFAOYSA-N
XLogP2.74
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)prop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate
CID 91806882
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 6614432
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
2-phenyl-2-(3-phenylprop-2-enoxy)acetohydrazide
CID 77002066
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
CID 11086061
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate?
The IUPAC name of 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate (CID 173249563) is 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate.
What is the SMILES notation for 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate?
The canonical SMILES for 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate is Nc1ccc(C(OC=O)C(=O)OCC=Cc2ccccc2)cc1.
What is the InChIKey of 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate?
The InChIKey is BAQJIRSANIFDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c19-16-10-8-15(9-11-16)17(23-13-20)18(21)22-12-4-7-14-5-2-1-3-6-14/h1-11,13,17H,12,19H2.
What are the key properties of 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate?
3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate has a molecular weight of 311.34 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 2-(4-aminophenyl)-2-formyloxyacetate is sourced from PubChem (CID 173249563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).