ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate

C24H20INO3 — CID 67282893

IUPACethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate
SMILESCCOC(=O)c1ccc2c(OCC)c(I)cc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C24H20INO3/c1-3-28-23-18-12-13-21(24(27)29-4-2)26-22(18)19(14-20(23)25)17-11-7-9-15-8-5-6-10-16(15)17/h5-14H,3-4H2,1-2H3
InChIKeyBZIRSHRVVLQMGF-UHFFFAOYSA-N
MW497.33 g/mol
LogP6.24
Rot. Bonds5

About ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate

ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate (PubChem CID 67282893) has the molecular formula C24H20INO3 and a molecular weight of 497.33 g/mol. Its IUPAC name is ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate
PubChem CID67282893
Molecular FormulaC24H20INO3
Molecular Weight497.33 g/mol
Exact Mass497.05
IUPAC Nameethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate
SMILESCCOC(=O)c1ccc2c(OCC)c(I)cc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C24H20INO3/c1-3-28-23-18-12-13-21(24(27)29-4-2)26-22(18)19(14-20(23)25)17-11-7-9-15-8-5-6-10-16(15)17/h5-14H,3-4H2,1-2H3
InChIKeyBZIRSHRVVLQMGF-UHFFFAOYSA-N
XLogP6.24
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate?
The IUPAC name of ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate (CID 67282893) is ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate is CCOC(=O)c1ccc2c(OCC)c(I)cc(-c3cccc4ccccc34)c2n1.
What is the InChIKey of ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate?
The InChIKey is BZIRSHRVVLQMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20INO3/c1-3-28-23-18-12-13-21(24(27)29-4-2)26-22(18)19(14-20(23)25)17-11-7-9-15-8-5-6-10-16(15)17/h5-14H,3-4H2,1-2H3.
What are the key properties of ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate?
ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate has a molecular weight of 497.33 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate is sourced from PubChem (CID 67282893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).