2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate

C22H22ClNO8 — CID 19736649

IUPAC2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
SMILESCOCOc1ccc(CCOC(=O)C2C(=O)Nc3cc(Cl)ccc3C2=O)cc1OCOC
InChIInChI=1S/C22H22ClNO8/c1-28-11-31-17-6-3-13(9-18(17)32-12-29-2)7-8-30-22(27)19-20(25)15-5-4-14(23)10-16(15)24-21(19)26/h3-6,9-10,19H,7-8,11-12H2,1-2H3,(H,24,26)
InChIKeyYKCFQODNWMXWBV-UHFFFAOYSA-N
MW463.87 g/mol
LogP2.84
Rot. Bonds10

About 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate

2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate (PubChem CID 19736649) has the molecular formula C22H22ClNO8 and a molecular weight of 463.87 g/mol. Its IUPAC name is 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
PubChem CID19736649
Molecular FormulaC22H22ClNO8
Molecular Weight463.87 g/mol
Exact Mass463.10
IUPAC Name2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
SMILESCOCOc1ccc(CCOC(=O)C2C(=O)Nc3cc(Cl)ccc3C2=O)cc1OCOC
InChIInChI=1S/C22H22ClNO8/c1-28-11-31-17-6-3-13(9-18(17)32-12-29-2)7-8-30-22(27)19-20(25)15-5-4-14(23)10-16(15)24-21(19)26/h3-6,9-10,19H,7-8,11-12H2,1-2H3,(H,24,26)
InChIKeyYKCFQODNWMXWBV-UHFFFAOYSA-N
XLogP2.84
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The IUPAC name of 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate (CID 19736649) is 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate is COCOc1ccc(CCOC(=O)C2C(=O)Nc3cc(Cl)ccc3C2=O)cc1OCOC.
What is the InChIKey of 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The InChIKey is YKCFQODNWMXWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO8/c1-28-11-31-17-6-3-13(9-18(17)32-12-29-2)7-8-30-22(27)19-20(25)15-5-4-14(23)10-16(15)24-21(19)26/h3-6,9-10,19H,7-8,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate has a molecular weight of 463.87 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(methoxymethoxy)phenyl]ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 19736649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).