4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C14H13NO5 — CID 73233777

IUPAC4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESN#CCCCOc1ccccc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C14H13NO5/c15-7-3-4-8-20-13-6-2-1-5-10(13)11(16)9-12(17)14(18)19/h1-2,5-6,9,16H,3-4,8H2,(H,18,19)
InChIKeyNNCLCHCMJXOSOG-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.92
Rot. Bonds7

About 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid

4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 73233777) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID73233777
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESN#CCCCOc1ccccc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C14H13NO5/c15-7-3-4-8-20-13-6-2-1-5-10(13)11(16)9-12(17)14(18)19/h1-2,5-6,9,16H,3-4,8H2,(H,18,19)
InChIKeyNNCLCHCMJXOSOG-UHFFFAOYSA-N
XLogP1.92
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid
CID 510690
4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid
CID 75313132
4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid
CID 510697
4-(2-phenylphenoxy)butanenitrile
CID 14751947
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid
CID 510620
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid
CID 43532580
2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 175127591
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
3-amino-2-(4-cyanobutoxy)benzoic acid
CID 107077586

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 73233777) is 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid is N#CCCCOc1ccccc1C(O)=CC(=O)C(=O)O.
What is the InChIKey of 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is NNCLCHCMJXOSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c15-7-3-4-8-20-13-6-2-1-5-10(13)11(16)9-12(17)14(18)19/h1-2,5-6,9,16H,3-4,8H2,(H,18,19).
What are the key properties of 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 73233777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).