ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate

C22H22FNO3 — CID 175339122

IUPACethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate
SMILESCCCCn1c(-c2cccc(F)c2)cc(=O)c2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H22FNO3/c1-3-5-11-24-19-10-9-16(22(26)27-4-2)13-18(19)21(25)14-20(24)15-7-6-8-17(23)12-15/h6-10,12-14H,3-5,11H2,1-2H3
InChIKeyMIMJZEKWVFTIOA-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.78
Rot. Bonds6

About ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate

ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate (PubChem CID 175339122) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate
PubChem CID175339122
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Nameethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate
SMILESCCCCn1c(-c2cccc(F)c2)cc(=O)c2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H22FNO3/c1-3-5-11-24-19-10-9-16(22(26)27-4-2)13-18(19)21(25)14-20(24)15-7-6-8-17(23)12-15/h6-10,12-14H,3-5,11H2,1-2H3
InChIKeyMIMJZEKWVFTIOA-UHFFFAOYSA-N
XLogP4.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate?
The IUPAC name of ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate (CID 175339122) is ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate?
The canonical SMILES for ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate is CCCCn1c(-c2cccc(F)c2)cc(=O)c2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate?
The InChIKey is MIMJZEKWVFTIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-3-5-11-24-19-10-9-16(22(26)27-4-2)13-18(19)21(25)14-20(24)15-7-6-8-17(23)12-15/h6-10,12-14H,3-5,11H2,1-2H3.
What are the key properties of ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate?
ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate is sourced from PubChem (CID 175339122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).