1-azulen-1-ylazulene;prop-2-enoic acid

C23H18O2 — CID 175754625

IUPAC1-azulen-1-ylazulene;prop-2-enoic acid
SMILESC=CC(=O)O.c1ccc2ccc(-c3ccc4cccccc3-4)c-2cc1
InChIInChI=1S/C20H14.C3H4O2/c1-3-7-15-11-13-19(17(15)9-5-1)20-14-12-16-8-4-2-6-10-18(16)20;1-2-3(4)5/h1-14H;2H,1H2,(H,4,5)
InChIKeyXJXCJDFWQFYFCE-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.82
Rot. Bonds2

About 1-azulen-1-ylazulene;prop-2-enoic acid

1-azulen-1-ylazulene;prop-2-enoic acid (PubChem CID 175754625) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-azulen-1-ylazulene;prop-2-enoic acid.

Molecular Properties

Compound Name1-azulen-1-ylazulene;prop-2-enoic acid
PubChem CID175754625
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Name1-azulen-1-ylazulene;prop-2-enoic acid
SMILESC=CC(=O)O.c1ccc2ccc(-c3ccc4cccccc3-4)c-2cc1
InChIInChI=1S/C20H14.C3H4O2/c1-3-7-15-11-13-19(17(15)9-5-1)20-14-12-16-8-4-2-6-10-18(16)20;1-2-3(4)5/h1-14H;2H,1H2,(H,4,5)
InChIKeyXJXCJDFWQFYFCE-UHFFFAOYSA-N
XLogP5.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-azulen-1-ylazulene;prop-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

Frequently Asked Questions

What is the IUPAC name of 1-azulen-1-ylazulene;prop-2-enoic acid?
The IUPAC name of 1-azulen-1-ylazulene;prop-2-enoic acid (CID 175754625) is 1-azulen-1-ylazulene;prop-2-enoic acid.
What is the SMILES notation for 1-azulen-1-ylazulene;prop-2-enoic acid?
The canonical SMILES for 1-azulen-1-ylazulene;prop-2-enoic acid is C=CC(=O)O.c1ccc2ccc(-c3ccc4cccccc3-4)c-2cc1.
What is the InChIKey of 1-azulen-1-ylazulene;prop-2-enoic acid?
The InChIKey is XJXCJDFWQFYFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14.C3H4O2/c1-3-7-15-11-13-19(17(15)9-5-1)20-14-12-16-8-4-2-6-10-18(16)20;1-2-3(4)5/h1-14H;2H,1H2,(H,4,5).
What are the key properties of 1-azulen-1-ylazulene;prop-2-enoic acid?
1-azulen-1-ylazulene;prop-2-enoic acid has a molecular weight of 326.40 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azulen-1-ylazulene;prop-2-enoic acid is sourced from PubChem (CID 175754625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).