4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid

C15H15NO5 — CID 510690

IUPAC4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid
SMILESN#CCCCCOc1ccccc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C15H15NO5/c16-8-4-1-5-9-21-14-7-3-2-6-11(14)12(17)10-13(18)15(19)20/h2-3,6-7H,1,4-5,9-10H2,(H,19,20)
InChIKeyPHHFOXNDTSAZKD-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.99
Rot. Bonds9

About 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid

4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid (PubChem CID 510690) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid
PubChem CID510690
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid
SMILESN#CCCCCOc1ccccc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C15H15NO5/c16-8-4-1-5-9-21-14-7-3-2-6-11(14)12(17)10-13(18)15(19)20/h2-3,6-7H,1,4-5,9-10H2,(H,19,20)
InChIKeyPHHFOXNDTSAZKD-UHFFFAOYSA-N
XLogP1.99
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.99
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-phenylphenyl]-2,4-dioxobutanoic acid
CID 510697
4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
CID 510692
4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid
CID 510620
4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 73233777
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
3-amino-2-(4-cyanobutoxy)benzoic acid
CID 107077586
6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid
CID 20842227
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[2-[2-cyanoethyl(methyl)amino]ethoxy]benzohydrazide
CID 63570448
5-cyanopentyl benzoate
CID 118627179

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid (CID 510690) is 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid is N#CCCCCOc1ccccc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid?
The InChIKey is PHHFOXNDTSAZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c16-8-4-1-5-9-21-14-7-3-2-6-11(14)12(17)10-13(18)15(19)20/h2-3,6-7H,1,4-5,9-10H2,(H,19,20).
What are the key properties of 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid?
4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).