3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid

C17H12N2O6 — CID 69329715

IUPAC3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid
SMILESCC(=C1C(=O)NC(=O)NC1=O)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C17H12N2O6/c1-8(13-14(20)18-17(24)19-15(13)21)11-5-6-12(25-11)9-3-2-4-10(7-9)16(22)23/h2-7H,1H3,(H,22,23)(H2,18,19,20,21,24)
InChIKeyLLFWJBXTQPFUCD-UHFFFAOYSA-N
MW340.29 g/mol
LogP1.78
Rot. Bonds3

About 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid

3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid (PubChem CID 69329715) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid
PubChem CID69329715
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid
SMILESCC(=C1C(=O)NC(=O)NC1=O)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C17H12N2O6/c1-8(13-14(20)18-17(24)19-15(13)21)11-5-6-12(25-11)9-3-2-4-10(7-9)16(22)23/h2-7H,1H3,(H,22,23)(H2,18,19,20,21,24)
InChIKeyLLFWJBXTQPFUCD-UHFFFAOYSA-N
XLogP1.78
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-(3-propoxycarbonylphenyl)furan-2-carboxylic acid
CID 17274125
3-[5-(carboxymethyl)furan-2-yl]benzoic acid
CID 84756413
2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 69330416
1-[5-(3-aminophenyl)furan-2-yl]ethanone
CID 165461195
3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid
CID 68538414
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
5-[3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 72884179
3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid
CID 143921828
3-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135628756
4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid
CID 69330552
(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 59635525
3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126248233

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid (CID 69329715) is 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid is CC(=C1C(=O)NC(=O)NC1=O)c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid?
The InChIKey is LLFWJBXTQPFUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c1-8(13-14(20)18-17(24)19-15(13)21)11-5-6-12(25-11)9-3-2-4-10(7-9)16(22)23/h2-7H,1H3,(H,22,23)(H2,18,19,20,21,24).
What are the key properties of 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid?
3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid has a molecular weight of 340.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 69329715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).