ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate

C20H17ClFNO3 — CID 86301016

IUPACethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCc3ccc(F)c(Cl)c3)cc2nc1C
InChIInChI=1S/C20H17ClFNO3/c1-3-25-20(24)16-9-14-5-6-15(10-19(14)23-12(16)2)26-11-13-4-7-18(22)17(21)8-13/h4-10H,3,11H2,1-2H3
InChIKeyCKYCYIJKKOHKDN-UHFFFAOYSA-N
MW373.81 g/mol
LogP5.09
Rot. Bonds5

About ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate

ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate (PubChem CID 86301016) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate
PubChem CID86301016
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Nameethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCc3ccc(F)c(Cl)c3)cc2nc1C
InChIInChI=1S/C20H17ClFNO3/c1-3-25-20(24)16-9-14-5-6-15(10-19(14)23-12(16)2)26-11-13-4-7-18(22)17(21)8-13/h4-10H,3,11H2,1-2H3
InChIKeyCKYCYIJKKOHKDN-UHFFFAOYSA-N
XLogP5.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.81
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate (CID 86301016) is ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(OCc3ccc(F)c(Cl)c3)cc2nc1C.
What is the InChIKey of ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate?
The InChIKey is CKYCYIJKKOHKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-3-25-20(24)16-9-14-5-6-15(10-19(14)23-12(16)2)26-11-13-4-7-18(22)17(21)8-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate?
ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate has a molecular weight of 373.81 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 86301016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).