ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate

C16H17ClFNO3 — CID 53416057

IUPACethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)CC)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C16H17ClFNO3/c1-4-9(3)19-8-11(16(21)22-5-2)15(20)10-6-13(18)12(17)7-14(10)19/h6-9H,4-5H2,1-3H3
InChIKeySVBMKXJOZWSCEM-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.94
Rot. Bonds4

About ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 53416057) has the molecular formula C16H17ClFNO3 and a molecular weight of 325.77 g/mol. Its IUPAC name is ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID53416057
Molecular FormulaC16H17ClFNO3
Molecular Weight325.77 g/mol
Exact Mass325.09
IUPAC Nameethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)CC)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C16H17ClFNO3/c1-4-9(3)19-8-11(16(21)22-5-2)15(20)10-6-13(18)12(17)7-14(10)19/h6-9H,4-5H2,1-3H3
InChIKeySVBMKXJOZWSCEM-UHFFFAOYSA-N
XLogP3.94
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate
CID 10340567
ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 167360941
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 135603481
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59416186
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate
CID 58801743

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate (CID 53416057) is ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C(C)CC)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is SVBMKXJOZWSCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO3/c1-4-9(3)19-8-11(16(21)22-5-2)15(20)10-6-13(18)12(17)7-14(10)19/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 325.77 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 53416057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).