2-phenoxyethyl 2-chloroquinoline-4-carboxylate

C18H14ClNO3 — CID 9009317

IUPAC2-phenoxyethyl 2-chloroquinoline-4-carboxylate
SMILESO=C(OCCOc1ccccc1)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H14ClNO3/c19-17-12-15(14-8-4-5-9-16(14)20-17)18(21)23-11-10-22-13-6-2-1-3-7-13/h1-9,12H,10-11H2
InChIKeyFASHFTNSYHXCET-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.12
Rot. Bonds5

About 2-phenoxyethyl 2-chloroquinoline-4-carboxylate

2-phenoxyethyl 2-chloroquinoline-4-carboxylate (PubChem CID 9009317) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-phenoxyethyl 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 2-chloroquinoline-4-carboxylate
PubChem CID9009317
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name2-phenoxyethyl 2-chloroquinoline-4-carboxylate
SMILESO=C(OCCOc1ccccc1)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H14ClNO3/c19-17-12-15(14-8-4-5-9-16(14)20-17)18(21)23-11-10-22-13-6-2-1-3-7-13/h1-9,12H,10-11H2
InChIKeyFASHFTNSYHXCET-UHFFFAOYSA-N
XLogP4.12
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl 2-methylquinoline-4-carboxylate
CID 7351431
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
2-(3-ethylphenoxy)ethyl 2-methylquinoline-4-carboxylate
CID 8896472
2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3916137
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009892
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009259
2-(4-methylphenoxy)ethyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825231
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009331
2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 4650787
2-(2-chlorophenoxy)ethyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4551994

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-chloroquinoline-4-carboxylate?
The IUPAC name of 2-phenoxyethyl 2-chloroquinoline-4-carboxylate (CID 9009317) is 2-phenoxyethyl 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 2-chloroquinoline-4-carboxylate?
The canonical SMILES for 2-phenoxyethyl 2-chloroquinoline-4-carboxylate is O=C(OCCOc1ccccc1)c1cc(Cl)nc2ccccc12.
What is the InChIKey of 2-phenoxyethyl 2-chloroquinoline-4-carboxylate?
The InChIKey is FASHFTNSYHXCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-17-12-15(14-8-4-5-9-16(14)20-17)18(21)23-11-10-22-13-6-2-1-3-7-13/h1-9,12H,10-11H2.
What are the key properties of 2-phenoxyethyl 2-chloroquinoline-4-carboxylate?
2-phenoxyethyl 2-chloroquinoline-4-carboxylate has a molecular weight of 327.77 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).