3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid

C20H18N2O7 — CID 143975031

IUPAC3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid
SMILESN#Cc1ccc(C(=O)COc2ccc(CCC(=O)O)cc2)cc1.NC(=O)C(=O)O
InChIInChI=1S/C18H15NO4.C2H3NO3/c19-11-14-1-6-15(7-2-14)17(20)12-23-16-8-3-13(4-9-16)5-10-18(21)22;3-1(4)2(5)6/h1-4,6-9H,5,10,12H2,(H,21,22);(H2,3,4)(H,5,6)
InChIKeyYYASTQRKBJDLSH-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.39
Rot. Bonds7

About 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid

3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid (PubChem CID 143975031) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid.

Molecular Properties

Compound Name3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid
PubChem CID143975031
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid
SMILESN#Cc1ccc(C(=O)COc2ccc(CCC(=O)O)cc2)cc1.NC(=O)C(=O)O
InChIInChI=1S/C18H15NO4.C2H3NO3/c19-11-14-1-6-15(7-2-14)17(20)12-23-16-8-3-13(4-9-16)5-10-18(21)22;3-1(4)2(5)6/h1-4,6-9H,5,10,12H2,(H,21,22);(H2,3,4)(H,5,6)
InChIKeyYYASTQRKBJDLSH-UHFFFAOYSA-N
XLogP1.39
TPSA167.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
4-[4-[2-oxo-2-(4-propylphenyl)ethoxy]phenyl]benzonitrile
CID 7670213
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
N-[2-[4-[2-(4-cyanophenoxy)acetyl]phenyl]ethyl]methanesulfonamide
CID 26682548
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525
3-[4-[(4-phenacyloxyphenyl)methoxy]phenyl]propanamide
CID 66685338
2-[4-(3-amino-3-oxopropyl)phenoxy]acetic acid
CID 170185856
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
CID 166628127
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
4-[2-(1-methylpyrrol-3-yl)-2-oxoethoxy]benzonitrile
CID 31411184
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid?
The IUPAC name of 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid (CID 143975031) is 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid.
What is the SMILES notation for 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid?
The canonical SMILES for 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid is N#Cc1ccc(C(=O)COc2ccc(CCC(=O)O)cc2)cc1.NC(=O)C(=O)O.
What is the InChIKey of 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid?
The InChIKey is YYASTQRKBJDLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4.C2H3NO3/c19-11-14-1-6-15(7-2-14)17(20)12-23-16-8-3-13(4-9-16)5-10-18(21)22;3-1(4)2(5)6/h1-4,6-9H,5,10,12H2,(H,21,22);(H2,3,4)(H,5,6).
What are the key properties of 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid?
3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid has a molecular weight of 398.37 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid is sourced from PubChem (CID 143975031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).