ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate

C19H14F3NO3 — CID 86296465

IUPACethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3cc(F)c(F)c(F)c3)ccc2c1
InChIInChI=1S/C19H14F3NO3/c1-2-25-19(24)13-7-12-3-4-14(8-17(12)23-9-13)26-10-11-5-15(20)18(22)16(21)6-11/h3-9H,2,10H2,1H3
InChIKeyRXXRGKZIQROHNE-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.41
Rot. Bonds5

About ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate

ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate (PubChem CID 86296465) has the molecular formula C19H14F3NO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate
PubChem CID86296465
Molecular FormulaC19H14F3NO3
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC Nameethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3cc(F)c(F)c(F)c3)ccc2c1
InChIInChI=1S/C19H14F3NO3/c1-2-25-19(24)13-7-12-3-4-14(8-17(12)23-9-13)26-10-11-5-15(20)18(22)16(21)6-11/h3-9H,2,10H2,1H3
InChIKeyRXXRGKZIQROHNE-UHFFFAOYSA-N
XLogP4.41
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate (CID 86296465) is ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OCc3cc(F)c(F)c(F)c3)ccc2c1.
What is the InChIKey of ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate?
The InChIKey is RXXRGKZIQROHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3/c1-2-25-19(24)13-7-12-3-4-14(8-17(12)23-9-13)26-10-11-5-15(20)18(22)16(21)6-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate?
ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 86296465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).