2-naphthalen-1-yl-4-oxobut-2-enoic acid

C14H10O3 — CID 173237233

IUPAC2-naphthalen-1-yl-4-oxobut-2-enoic acid
SMILESO=CC=C(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C14H10O3/c15-9-8-13(14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,16,17)
InChIKeyKAZLEKGGQFZEEI-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.51
Rot. Bonds3

About 2-naphthalen-1-yl-4-oxobut-2-enoic acid

2-naphthalen-1-yl-4-oxobut-2-enoic acid (PubChem CID 173237233) has the molecular formula C14H10O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-oxobut-2-enoic acid
PubChem CID173237233
Molecular FormulaC14H10O3
Molecular Weight226.23 g/mol
Exact Mass226.06
IUPAC Name2-naphthalen-1-yl-4-oxobut-2-enoic acid
SMILESO=CC=C(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C14H10O3/c15-9-8-13(14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,16,17)
InChIKeyKAZLEKGGQFZEEI-UHFFFAOYSA-N
XLogP2.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-naphthalen-1-yl-4-oxobut-2-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

(E)-3-hydroxy-2-naphthalen-1-ylprop-2-enoic acid
CID 70525450
ethene;(Z)-2-naphthalen-1-ylbut-2-enedioic acid
CID 175176672
(Z)-3-naphthalen-1-ylbut-2-enal
CID 138583647
(Z)-2-naphthalen-1-yl-3-thiophen-2-ylprop-2-enoic acid
CID 6306228
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
(Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
CID 83953224
(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
CID 83954143
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
CID 67502188
(Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate
CID 54705150
naphthalene-1-carbonyl iodide
CID 87393513
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-oxobut-2-enoic acid?
The IUPAC name of 2-naphthalen-1-yl-4-oxobut-2-enoic acid (CID 173237233) is 2-naphthalen-1-yl-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-naphthalen-1-yl-4-oxobut-2-enoic acid?
The canonical SMILES for 2-naphthalen-1-yl-4-oxobut-2-enoic acid is O=CC=C(C(=O)O)c1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yl-4-oxobut-2-enoic acid?
The InChIKey is KAZLEKGGQFZEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3/c15-9-8-13(14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,16,17).
What are the key properties of 2-naphthalen-1-yl-4-oxobut-2-enoic acid?
2-naphthalen-1-yl-4-oxobut-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-oxobut-2-enoic acid is sourced from PubChem (CID 173237233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).