(3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C22H22FNO5 — CID 7187621

IUPAC(3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1F
InChIInChI=1S/C22H22FNO5/c1-13(2)8-9-24-20(25)16-6-5-15(11-17(16)21(24)26)22(27)29-12-14-4-7-19(28-3)18(23)10-14/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyOEAZXDZRRXMIIW-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.83
Rot. Bonds7

About (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

(3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7187621) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7187621
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1F
InChIInChI=1S/C22H22FNO5/c1-13(2)8-9-24-20(25)16-6-5-15(11-17(16)21(24)26)22(27)29-12-14-4-7-19(28-3)18(23)10-14/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyOEAZXDZRRXMIIW-UHFFFAOYSA-N
XLogP3.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
3-((1,3-Dioxoisoindolin-2-yl)methyl)-4-methoxybenzaldehyde
CID 818605
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
Methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
CID 728514
CC-3052
CID 112500503
(1,3-Dioxoisoindolin-2-yl)methyl 4-methoxybenzoate
CID 892857
sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate
CID 71451954
5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-ethoxybenzoic acid
CID 3795474
[2-[(3-Methoxyphenyl)methylamino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 16280232
2-[2-(4-Hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752639
N-methyl-1,3-dioxo-N-(2-phenoxyethyl)-2-prop-2-enylisoindole-5-carboxamide
CID 25163672

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 7187621) is (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OEAZXDZRRXMIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-13(2)8-9-24-20(25)16-6-5-15(11-17(16)21(24)26)22(27)29-12-14-4-7-19(28-3)18(23)10-14/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7187621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).