6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one

C22H24INO3 — CID 56925756

IUPAC6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
SMILESCCCCc1cc2c(=O)c(I)c(C)[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C22H24INO3/c1-3-4-8-16-13-18-19(24-15(2)21(23)22(18)25)14-20(16)27-12-11-26-17-9-6-5-7-10-17/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H,24,25)
InChIKeyGKERQNZRXPOIGU-UHFFFAOYSA-N
MW477.34 g/mol
LogP5.24
Rot. Bonds8

About 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one

6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one (PubChem CID 56925756) has the molecular formula C22H24INO3 and a molecular weight of 477.34 g/mol. Its IUPAC name is 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one.

Molecular Properties

Compound Name6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
PubChem CID56925756
Molecular FormulaC22H24INO3
Molecular Weight477.34 g/mol
Exact Mass477.08
IUPAC Name6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
SMILESCCCCc1cc2c(=O)c(I)c(C)[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C22H24INO3/c1-3-4-8-16-13-18-19(24-15(2)21(23)22(18)25)14-20(16)27-12-11-26-17-9-6-5-7-10-17/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H,24,25)
InChIKeyGKERQNZRXPOIGU-UHFFFAOYSA-N
XLogP5.24
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one?
The IUPAC name of 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one (CID 56925756) is 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one.
What is the SMILES notation for 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one?
The canonical SMILES for 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one is CCCCc1cc2c(=O)c(I)c(C)[nH]c2cc1OCCOc1ccccc1.
What is the InChIKey of 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one?
The InChIKey is GKERQNZRXPOIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24INO3/c1-3-4-8-16-13-18-19(24-15(2)21(23)22(18)25)14-20(16)27-12-11-26-17-9-6-5-7-10-17/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H,24,25).
What are the key properties of 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one?
6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one has a molecular weight of 477.34 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one is sourced from PubChem (CID 56925756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).