4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid

C21H17NO6 — CID 125428285

IUPAC4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid
SMILESCc1cc2c(c(=O)n1C)[C@@H](c1ccc(-c3ccc(C(=O)O)cc3)o1)CC(=O)O2
InChIInChI=1S/C21H17NO6/c1-11-9-17-19(20(24)22(11)2)14(10-18(23)28-17)16-8-7-15(27-16)12-3-5-13(6-4-12)21(25)26/h3-9,14H,10H2,1-2H3,(H,25,26)/t14-/m1/s1
InChIKeyDGRBOVBZGQOWNW-CQSZACIVSA-N
MW379.37 g/mol
LogP3.09
Rot. Bonds3

About 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid

4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid (PubChem CID 125428285) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid
PubChem CID125428285
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid
SMILESCc1cc2c(c(=O)n1C)[C@@H](c1ccc(-c3ccc(C(=O)O)cc3)o1)CC(=O)O2
InChIInChI=1S/C21H17NO6/c1-11-9-17-19(20(24)22(11)2)14(10-18(23)28-17)16-8-7-15(27-16)12-3-5-13(6-4-12)21(25)26/h3-9,14H,10H2,1-2H3,(H,25,26)/t14-/m1/s1
InChIKeyDGRBOVBZGQOWNW-CQSZACIVSA-N
XLogP3.09
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid (CID 125428285) is 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid is Cc1cc2c(c(=O)n1C)[C@@H](c1ccc(-c3ccc(C(=O)O)cc3)o1)CC(=O)O2.
What is the InChIKey of 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid?
The InChIKey is DGRBOVBZGQOWNW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17NO6/c1-11-9-17-19(20(24)22(11)2)14(10-18(23)28-17)16-8-7-15(27-16)12-3-5-13(6-4-12)21(25)26/h3-9,14H,10H2,1-2H3,(H,25,26)/t14-/m1/s1.
What are the key properties of 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid?
4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 379.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 125428285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).