(4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

C24H27NO4 — CID 3514280

IUPAC(4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)OCc3ccc(C(C)(C)C)cc3)cc2C1=O
InChIInChI=1S/C24H27NO4/c1-6-15(2)25-21(26)19-12-9-17(13-20(19)22(25)27)23(28)29-14-16-7-10-18(11-8-16)24(3,4)5/h7-13,15H,6,14H2,1-5H3
InChIKeyCOEZLCUZXXTZEM-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.74
Rot. Bonds5

About (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

(4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3514280) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
PubChem CID3514280
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)OCc3ccc(C(C)(C)C)cc3)cc2C1=O
InChIInChI=1S/C24H27NO4/c1-6-15(2)25-21(26)19-12-9-17(13-20(19)22(25)27)23(28)29-14-16-7-10-18(11-8-16)24(3,4)5/h7-13,15H,6,14H2,1-5H3
InChIKeyCOEZLCUZXXTZEM-UHFFFAOYSA-N
XLogP4.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 5085362
2-butan-2-yl-5-hydroxyisoindole-1,3-dione
CID 130033227
[2-(2-chloroanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4250685
(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126184651
(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4053690
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(3,4-dichlorophenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4306155
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (CID 3514280) is (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is CCC(C)N1C(=O)c2ccc(C(=O)OCc3ccc(C(C)(C)C)cc3)cc2C1=O.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is COEZLCUZXXTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-6-15(2)25-21(26)19-12-9-17(13-20(19)22(25)27)23(28)29-14-16-7-10-18(11-8-16)24(3,4)5/h7-13,15H,6,14H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
(4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3514280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).