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

C19H20FNO4 — CID 123927760

IUPACmethyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#CN2Cc3ccc(OC)c(F)c3C2=O)CC1
InChIInChI=1S/C19H20FNO4/c1-24-15-8-7-14-11-21(18(22)16(14)17(15)20)10-9-12-3-5-13(6-4-12)19(23)25-2/h7-8,12-13H,3-6,11H2,1-2H3
InChIKeySIZBPWDKJFWTRT-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.73
Rot. Bonds2

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

methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate (PubChem CID 123927760) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate
PubChem CID123927760
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namemethyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#CN2Cc3ccc(OC)c(F)c3C2=O)CC1
InChIInChI=1S/C19H20FNO4/c1-24-15-8-7-14-11-21(18(22)16(14)17(15)20)10-9-12-3-5-13(6-4-12)19(23)25-2/h7-8,12-13H,3-6,11H2,1-2H3
InChIKeySIZBPWDKJFWTRT-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-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
Methyl 3-phthalimido-3-(3,4-dimethoxyphenyl)propionate
CID 461664
3-(3,4-dimethoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3569592
CC-3052
CID 112500503
6-Methoxy-2,3-dihydro-1H-isoindol-1-one
CID 14005623
Falipamil
CID 71222
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 460552
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 460554
Tetrafluorophthalimides
CID 464987

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate (CID 123927760) is methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C#CN2Cc3ccc(OC)c(F)c3C2=O)CC1.
What is the InChIKey of methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate?
The InChIKey is SIZBPWDKJFWTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-24-15-8-7-14-11-21(18(22)16(14)17(15)20)10-9-12-3-5-13(6-4-12)19(23)25-2/h7-8,12-13H,3-6,11H2,1-2H3.
What are the key properties of methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate?
methyl 4-[2-(4-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-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123927760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).