(3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate

C21H21NO8 — CID 137470476

IUPAC(3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCOc1cc(OC)c2c(=O)c(C(=O)Oc3cc(OC)c(OC)c(OC)c3)c[nH]c2c1
InChIInChI=1S/C21H21NO8/c1-25-11-6-14-18(15(7-11)26-2)19(23)13(10-22-14)21(24)30-12-8-16(27-3)20(29-5)17(9-12)28-4/h6-10H,1-5H3,(H,22,23)
InChIKeyGWBDNJSIDKJKLR-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.79
Rot. Bonds7

About (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate

(3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 137470476) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID137470476
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name(3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCOc1cc(OC)c2c(=O)c(C(=O)Oc3cc(OC)c(OC)c(OC)c3)c[nH]c2c1
InChIInChI=1S/C21H21NO8/c1-25-11-6-14-18(15(7-11)26-2)19(23)13(10-22-14)21(24)30-12-8-16(27-3)20(29-5)17(9-12)28-4/h6-10H,1-5H3,(H,22,23)
InChIKeyGWBDNJSIDKJKLR-UHFFFAOYSA-N
XLogP2.79
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate (CID 137470476) is (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate is COc1cc(OC)c2c(=O)c(C(=O)Oc3cc(OC)c(OC)c(OC)c3)c[nH]c2c1.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is GWBDNJSIDKJKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8/c1-25-11-6-14-18(15(7-11)26-2)19(23)13(10-22-14)21(24)30-12-8-16(27-3)20(29-5)17(9-12)28-4/h6-10H,1-5H3,(H,22,23).
What are the key properties of (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate?
(3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 415.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 137470476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).