methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate

C22H22FNO4 — CID 167507167

IUPACmethyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate
SMILESC=C(C)CC1(C(=O)OC)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C22H22FNO4/c1-14(2)12-22(21(26)28-4)19-10-7-16(23)11-18(19)20(25)24(22)13-15-5-8-17(27-3)9-6-15/h5-11H,1,12-13H2,2-4H3
InChIKeyPVCNQWYGGKTMQJ-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.82
Rot. Bonds6

About methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate

methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate (PubChem CID 167507167) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate
PubChem CID167507167
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Namemethyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate
SMILESC=C(C)CC1(C(=O)OC)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C22H22FNO4/c1-14(2)12-22(21(26)28-4)19-10-7-16(23)11-18(19)20(25)24(22)13-15-5-8-17(27-3)9-6-15/h5-11H,1,12-13H2,2-4H3
InChIKeyPVCNQWYGGKTMQJ-UHFFFAOYSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate?
The IUPAC name of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate (CID 167507167) is methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate is C=C(C)CC1(C(=O)OC)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate?
The InChIKey is PVCNQWYGGKTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-14(2)12-22(21(26)28-4)19-10-7-16(23)11-18(19)20(25)24(22)13-15-5-8-17(27-3)9-6-15/h5-11H,1,12-13H2,2-4H3.
What are the key properties of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate?
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 167507167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).