4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid

C20H17NO5 — CID 510697

IUPAC4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid
SMILESN#CCCCOc1ccc(-c2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C20H17NO5/c21-10-4-5-11-26-19-9-8-15(14-6-2-1-3-7-14)12-16(19)17(22)13-18(23)20(24)25/h1-3,6-9,12H,4-5,11,13H2,(H,24,25)
InChIKeyJSJHYNWLPFVICZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.26
Rot. Bonds9

About 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid

4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid (PubChem CID 510697) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid
PubChem CID510697
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid
SMILESN#CCCCOc1ccc(-c2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C20H17NO5/c21-10-4-5-11-26-19-9-8-15(14-6-2-1-3-7-14)12-16(19)17(22)13-18(23)20(24)25/h1-3,6-9,12H,4-5,11,13H2,(H,24,25)
InChIKeyJSJHYNWLPFVICZ-UHFFFAOYSA-N
XLogP3.26
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid
CID 510620
4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid
CID 510690
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
CID 510692
4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 73233777
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
4-(2-phenylphenoxy)butanenitrile
CID 14751947
5-chloro-2-(3-cyanopropoxy)benzamide
CID 45257682
5-(3-cyanophenyl)-2-propoxybenzoic acid
CID 69110749
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
2,4-dioxo-4-(2-phenylphenyl)butanoic acid
CID 23623031
2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 175127591

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid (CID 510697) is 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid is N#CCCCOc1ccc(-c2ccccc2)cc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid?
The InChIKey is JSJHYNWLPFVICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c21-10-4-5-11-26-19-9-8-15(14-6-2-1-3-7-14)12-16(19)17(22)13-18(23)20(24)25/h1-3,6-9,12H,4-5,11,13H2,(H,24,25).
What are the key properties of 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid?
4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).