ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate

C31H28FNO6 — CID 54148077

IUPACethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(C(C(=O)OC)(c3ccccc3)c3ccccc3)c(F)cc2c1=O
InChIInChI=1S/C31H28FNO6/c1-4-39-29(35)23-18-33(21-15-16-21)26-22(27(23)34)17-24(32)25(28(26)37-2)31(30(36)38-3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,4,15-16H2,1-3H3
InChIKeyOFUAOEQTHKNTPC-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.17
Rot. Bonds8

About ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate (PubChem CID 54148077) has the molecular formula C31H28FNO6 and a molecular weight of 529.56 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate
PubChem CID54148077
Molecular FormulaC31H28FNO6
Molecular Weight529.56 g/mol
Exact Mass529.19
IUPAC Nameethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(C(C(=O)OC)(c3ccccc3)c3ccccc3)c(F)cc2c1=O
InChIInChI=1S/C31H28FNO6/c1-4-39-29(35)23-18-33(21-15-16-21)26-22(27(23)34)17-24(32)25(28(26)37-2)31(30(36)38-3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,4,15-16H2,1-3H3
InChIKeyOFUAOEQTHKNTPC-UHFFFAOYSA-N
XLogP5.17
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methoxycarbonyl-2,2-diphenylcyclopentyl)-4-oxoquinoline-3-carboxylate
CID 67644640
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 71530288
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate
CID 15870843
ethyl 1-cyclopropyl-7-[(3S)-2,3-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 68992642
ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
CID 67311806
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
7-O-ethyl 3-O-methyl 9-cyclopropyl-4-fluoro-2-(methoxymethyl)-6-oxofuro[3,2-h]quinoline-3,7-dicarboxylate
CID 10740664
ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate
CID 25068275
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate (CID 54148077) is ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(C(C(=O)OC)(c3ccccc3)c3ccccc3)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is OFUAOEQTHKNTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO6/c1-4-39-29(35)23-18-33(21-15-16-21)26-22(27(23)34)17-24(32)25(28(26)37-2)31(30(36)38-3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,4,15-16H2,1-3H3.
What are the key properties of ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54148077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).