methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate

C19H20FNO4 — CID 123543645

IUPACmethyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#CN2Cc3cc(F)c(OC)cc3C2=O)CC1
InChIInChI=1S/C19H20FNO4/c1-24-17-10-15-14(9-16(17)20)11-21(18(15)22)8-7-12-3-5-13(6-4-12)19(23)25-2/h9-10,12-13H,3-6,11H2,1-2H3
InChIKeyDQXDPJZIXQVSEQ-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.73
Rot. Bonds2

About methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate

methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate (PubChem CID 123543645) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate
PubChem CID123543645
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namemethyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#CN2Cc3cc(F)c(OC)cc3C2=O)CC1
InChIInChI=1S/C19H20FNO4/c1-24-17-10-15-14(9-16(17)20)11-21(18(15)22)8-7-12-3-5-13(6-4-12)19(23)25-2/h9-10,12-13H,3-6,11H2,1-2H3
InChIKeyDQXDPJZIXQVSEQ-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate
CID 123927760
methyl (2R)-7-fluoro-6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 67550146
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
2-fluoro-3-methoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 169495029
methyl 1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693531
cyclopentyl-(2,5-difluoro-4-methoxyphenyl)methanone
CID 82647770
methyl 4-(2-methoxybenzoyl)cyclohexane-1-carboxylate
CID 67302137
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
cyclopropyl-(8-fluoro-9-methoxy-5,6-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl)methanone
CID 11695326
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate (CID 123543645) is methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C#CN2Cc3cc(F)c(OC)cc3C2=O)CC1.
What is the InChIKey of methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate?
The InChIKey is DQXDPJZIXQVSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-24-17-10-15-14(9-16(17)20)11-21(18(15)22)8-7-12-3-5-13(6-4-12)19(23)25-2/h9-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate?
methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(6-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123543645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).