2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid

C21H18O6 — CID 10407944

IUPAC2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid
SMILESCC(=O)CC(Cc1ccccc1C(=O)O)C1C(=O)Oc2ccccc2C1=O
InChIInChI=1S/C21H18O6/c1-12(22)10-14(11-13-6-2-3-7-15(13)20(24)25)18-19(23)16-8-4-5-9-17(16)27-21(18)26/h2-9,14,18H,10-11H2,1H3,(H,24,25)
InChIKeyKRYIJYFTGRNQMF-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.94
Rot. Bonds6

About 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid

2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid (PubChem CID 10407944) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid
PubChem CID10407944
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid
SMILESCC(=O)CC(Cc1ccccc1C(=O)O)C1C(=O)Oc2ccccc2C1=O
InChIInChI=1S/C21H18O6/c1-12(22)10-14(11-13-6-2-3-7-15(13)20(24)25)18-19(23)16-8-4-5-9-17(16)27-21(18)26/h2-9,14,18H,10-11H2,1H3,(H,24,25)
InChIKeyKRYIJYFTGRNQMF-UHFFFAOYSA-N
XLogP2.94
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic 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

2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid
CID 10361900
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 98056346
ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate
CID 10412823
(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate
CID 7113663
2-[(2E)-2-hydroxyiminopropyl]benzoic acid
CID 55250542
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(2S)-2-(carboxyamino)propyl]benzoic acid
CID 69006409
anthracene-9,10-dione;phthalic acid
CID 158904853
acetic acid;2-(2-carboxyphenyl)benzoic acid;propanoic acid
CID 174788541
2-(2-carboxy-2-phenylethyl)benzoic acid
CID 67665092
2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid
CID 7000033

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid?
The IUPAC name of 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid (CID 10407944) is 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid.
What is the SMILES notation for 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid?
The canonical SMILES for 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid is CC(=O)CC(Cc1ccccc1C(=O)O)C1C(=O)Oc2ccccc2C1=O.
What is the InChIKey of 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid?
The InChIKey is KRYIJYFTGRNQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-12(22)10-14(11-13-6-2-3-7-15(13)20(24)25)18-19(23)16-8-4-5-9-17(16)27-21(18)26/h2-9,14,18H,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid?
2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dioxochromen-3-yl)-4-oxopentyl]benzoic acid is sourced from PubChem (CID 10407944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).