methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate

C18H14N2O4 — CID 86583533

IUPACmethyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate
SMILESCOC(=O)C(Nc1ccc(C#N)cc1)c1cc(C=O)cc(C=O)c1
InChIInChI=1S/C18H14N2O4/c1-24-18(23)17(20-16-4-2-12(9-19)3-5-16)15-7-13(10-21)6-14(8-15)11-22/h2-8,10-11,17,20H,1H3
InChIKeyUWDODFNMDSXMBU-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.51
Rot. Bonds6

About methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate

methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate (PubChem CID 86583533) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate
PubChem CID86583533
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Namemethyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate
SMILESCOC(=O)C(Nc1ccc(C#N)cc1)c1cc(C=O)cc(C=O)c1
InChIInChI=1S/C18H14N2O4/c1-24-18(23)17(20-16-4-2-12(9-19)3-5-16)15-7-13(10-21)6-14(8-15)11-22/h2-8,10-11,17,20H,1H3
InChIKeyUWDODFNMDSXMBU-UHFFFAOYSA-N
XLogP2.51
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
CID 167804551
methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate
CID 86583539
[[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate
CID 172798911
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate
CID 102816133
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate?
The IUPAC name of methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate (CID 86583533) is methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate.
What is the SMILES notation for methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate?
The canonical SMILES for methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate is COC(=O)C(Nc1ccc(C#N)cc1)c1cc(C=O)cc(C=O)c1.
What is the InChIKey of methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate?
The InChIKey is UWDODFNMDSXMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-24-18(23)17(20-16-4-2-12(9-19)3-5-16)15-7-13(10-21)6-14(8-15)11-22/h2-8,10-11,17,20H,1H3.
What are the key properties of methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate?
methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate has a molecular weight of 322.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate is sourced from PubChem (CID 86583533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).