ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate

C18H18FNO4 — CID 10065267

IUPACethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(/C=C/CO)c(F)cc2c1=O
InChIInChI=1S/C18H18FNO4/c1-2-24-18(23)14-10-20(12-5-6-12)16-8-11(4-3-7-21)15(19)9-13(16)17(14)22/h3-4,8-10,12,21H,2,5-7H2,1H3/b4-3+
InChIKeyALYBZPKGGFUBKQ-ONEGZZNKSA-N
MW331.34 g/mol
LogP2.66
Rot. Bonds5

About ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate (PubChem CID 10065267) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
PubChem CID10065267
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Nameethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(/C=C/CO)c(F)cc2c1=O
InChIInChI=1S/C18H18FNO4/c1-2-24-18(23)14-10-20(12-5-6-12)16-8-11(4-3-7-21)15(19)9-13(16)17(14)22/h3-4,8-10,12,21H,2,5-7H2,1H3/b4-3+
InChIKeyALYBZPKGGFUBKQ-ONEGZZNKSA-N
XLogP2.66
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14422910
ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14515103
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate
CID 10480641
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 7-[2-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10044640
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate (CID 10065267) is ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(/C=C/CO)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is ALYBZPKGGFUBKQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-2-24-18(23)14-10-20(12-5-6-12)16-8-11(4-3-7-21)15(19)9-13(16)17(14)22/h3-4,8-10,12,21H,2,5-7H2,1H3/b4-3+.
What are the key properties of ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10065267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).