3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid

C20H12O6 — CID 57107481

IUPAC3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C=CC(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12O6/c21-15(22)9-7-11-5-6-12(8-10-16(23)24)18-17(11)19(25)13-3-1-2-4-14(13)20(18)26/h1-10H,(H,21,22)(H,23,24)
InChIKeyHLCDIQVGALODQD-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.66
Rot. Bonds4

About 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid

3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid (PubChem CID 57107481) has the molecular formula C20H12O6 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid
PubChem CID57107481
Molecular FormulaC20H12O6
Molecular Weight348.31 g/mol
Exact Mass348.06
IUPAC Name3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C=CC(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12O6/c21-15(22)9-7-11-5-6-12(8-10-16(23)24)18-17(11)19(25)13-3-1-2-4-14(13)20(18)26/h1-10H,(H,21,22)(H,23,24)
InChIKeyHLCDIQVGALODQD-UHFFFAOYSA-N
XLogP2.66
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531
(E)-3-[2-(2-ethenylphenyl)phenyl]prop-2-enoic acid
CID 68869387
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
CID 59092286
3-[2-fluoro-4-(2-fluorophenyl)phenyl]prop-2-enoic acid
CID 75177363
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
3-(2-pyridin-4-ylphenyl)prop-2-enoic acid
CID 175341488
3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177372

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid (CID 57107481) is 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C=CC(=O)O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid?
The InChIKey is HLCDIQVGALODQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O6/c21-15(22)9-7-11-5-6-12(8-10-16(23)24)18-17(11)19(25)13-3-1-2-4-14(13)20(18)26/h1-10H,(H,21,22)(H,23,24).
What are the key properties of 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid?
3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid has a molecular weight of 348.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 57107481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).