8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline

C19H22ClNO4 — CID 10155643

IUPAC8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline
SMILESCCOCCCC#Cc1c(OC)nc2c(Cl)c(OC)ccc2c1OC
InChIInChI=1S/C19H22ClNO4/c1-5-25-12-8-6-7-9-14-18(23-3)13-10-11-15(22-2)16(20)17(13)21-19(14)24-4/h10-11H,5-6,8,12H2,1-4H3
InChIKeyLDNQKPMKOIBVJV-UHFFFAOYSA-N
MW363.84 g/mol
LogP4.08
Rot. Bonds7

About 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline

8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline (PubChem CID 10155643) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline.

Molecular Properties

Compound Name8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline
PubChem CID10155643
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Name8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline
SMILESCCOCCCC#Cc1c(OC)nc2c(Cl)c(OC)ccc2c1OC
InChIInChI=1S/C19H22ClNO4/c1-5-25-12-8-6-7-9-14-18(23-3)13-10-11-15(22-2)16(20)17(13)21-19(14)24-4/h10-11H,5-6,8,12H2,1-4H3
InChIKeyLDNQKPMKOIBVJV-UHFFFAOYSA-N
XLogP4.08
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline?
The IUPAC name of 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline (CID 10155643) is 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline.
What is the SMILES notation for 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline?
The canonical SMILES for 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline is CCOCCCC#Cc1c(OC)nc2c(Cl)c(OC)ccc2c1OC.
What is the InChIKey of 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline?
The InChIKey is LDNQKPMKOIBVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4/c1-5-25-12-8-6-7-9-14-18(23-3)13-10-11-15(22-2)16(20)17(13)21-19(14)24-4/h10-11H,5-6,8,12H2,1-4H3.
What are the key properties of 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline?
8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline has a molecular weight of 363.84 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline is sourced from PubChem (CID 10155643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).