2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

C27H24ClNO6 — CID 3916137

IUPAC2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCCOc3ccc(Cl)cc3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H24ClNO6/c1-31-24-14-17(15-25(32-2)26(24)33-3)23-16-21(20-6-4-5-7-22(20)29-23)27(30)35-13-12-34-19-10-8-18(28)9-11-19/h4-11,14-16H,12-13H2,1-3H3
InChIKeyMPQSEQHVWBPOID-UHFFFAOYSA-N
MW493.94 g/mol
LogP5.82
Rot. Bonds9

About 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 3916137) has the molecular formula C27H24ClNO6 and a molecular weight of 493.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
PubChem CID3916137
Molecular FormulaC27H24ClNO6
Molecular Weight493.94 g/mol
Exact Mass493.13
IUPAC Name2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCCOc3ccc(Cl)cc3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H24ClNO6/c1-31-24-14-17(15-25(32-2)26(24)33-3)23-16-21(20-6-4-5-7-22(20)29-23)27(30)35-13-12-34-19-10-8-18(28)9-11-19/h4-11,14-16H,12-13H2,1-3H3
InChIKeyMPQSEQHVWBPOID-UHFFFAOYSA-N
XLogP5.82
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
2-(4-chlorophenoxy)ethyl 2-methylquinoline-4-carboxylate
CID 7351431
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
naphthalen-1-ylmethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3310095
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264
N-(5-chloro-2-pyridinyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 39753706
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2527059
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2354817
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
2-phenoxyethyl 2-chloroquinoline-4-carboxylate
CID 9009317
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23771017
2-(4-chlorophenyl)-N'-(3,4,5-trimethoxybenzoyl)quinoline-4-carbohydrazide
CID 24540316

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (CID 3916137) is 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is COc1cc(-c2cc(C(=O)OCCOc3ccc(Cl)cc3)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is MPQSEQHVWBPOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO6/c1-31-24-14-17(15-25(32-2)26(24)33-3)23-16-21(20-6-4-5-7-22(20)29-23)27(30)35-13-12-34-19-10-8-18(28)9-11-19/h4-11,14-16H,12-13H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 493.94 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3916137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).