4-(4,5-dioxopyren-1-yl)butanoic acid

C20H14O4 — CID 174341530

IUPAC4-(4,5-dioxopyren-1-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(=O)c(=O)c3cccc4ccc1c2c43
InChIInChI=1S/C20H14O4/c21-16(22)6-2-3-11-7-10-15-18-13(11)9-8-12-4-1-5-14(17(12)18)19(23)20(15)24/h1,4-5,7-10H,2-3,6H2,(H,21,22)
InChIKeyQVFWLKXKHYFBAG-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.15
Rot. Bonds4

About 4-(4,5-dioxopyren-1-yl)butanoic acid

4-(4,5-dioxopyren-1-yl)butanoic acid (PubChem CID 174341530) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-(4,5-dioxopyren-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,5-dioxopyren-1-yl)butanoic acid
PubChem CID174341530
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name4-(4,5-dioxopyren-1-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(=O)c(=O)c3cccc4ccc1c2c43
InChIInChI=1S/C20H14O4/c21-16(22)6-2-3-11-7-10-15-18-13(11)9-8-12-4-1-5-14(17(12)18)19(23)20(15)24/h1,4-5,7-10H,2-3,6H2,(H,21,22)
InChIKeyQVFWLKXKHYFBAG-UHFFFAOYSA-N
XLogP3.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4,5-dioxopyren-1-yl)butanoic 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-pyren-1-ylbutanoic acid
CID 158173508
13-perylen-3-yltridecanoic acid
CID 71347967
(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one
CID 88671643
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
4-pyren-2-ylbutanoic acid
CID 13113907
10-(1-hydroxynaphthalen-2-yl)decanoic acid
CID 151914986
2-perylen-1-ylacetic acid
CID 161167078
tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
CID 139077179
2-methylidene-5-perylen-1-ylpentanoic acid
CID 21072195

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dioxopyren-1-yl)butanoic acid?
The IUPAC name of 4-(4,5-dioxopyren-1-yl)butanoic acid (CID 174341530) is 4-(4,5-dioxopyren-1-yl)butanoic acid.
What is the SMILES notation for 4-(4,5-dioxopyren-1-yl)butanoic acid?
The canonical SMILES for 4-(4,5-dioxopyren-1-yl)butanoic acid is O=C(O)CCCc1ccc2c(=O)c(=O)c3cccc4ccc1c2c43.
What is the InChIKey of 4-(4,5-dioxopyren-1-yl)butanoic acid?
The InChIKey is QVFWLKXKHYFBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4/c21-16(22)6-2-3-11-7-10-15-18-13(11)9-8-12-4-1-5-14(17(12)18)19(23)20(15)24/h1,4-5,7-10H,2-3,6H2,(H,21,22).
What are the key properties of 4-(4,5-dioxopyren-1-yl)butanoic acid?
4-(4,5-dioxopyren-1-yl)butanoic acid has a molecular weight of 318.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dioxopyren-1-yl)butanoic acid is sourced from PubChem (CID 174341530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).