[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate

C28H27NO5 — CID 1179074

IUPAC[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C28H27NO5/c1-28(2,3)20-10-14-21(15-11-20)33-18-25(30)34-22-12-8-19(9-13-22)16-17-29-26(31)23-6-4-5-7-24(23)27(29)32/h4-15H,16-18H2,1-3H3
InChIKeyXGDPXPCONTUULI-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.81
Rot. Bonds7

About [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate

[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 1179074) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate
PubChem CID1179074
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C28H27NO5/c1-28(2,3)20-10-14-21(15-11-20)33-18-25(30)34-22-12-8-19(9-13-22)16-17-29-26(31)23-6-4-5-7-24(23)27(29)32/h4-15H,16-18H2,1-3H3
InChIKeyXGDPXPCONTUULI-UHFFFAOYSA-N
XLogP4.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate
CID 56945268
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
CID 1194995
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
CID 19226189
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate
CID 19180715
N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017558
(4-methoxyphenyl) 2-[4-(2-phenylpropan-2-yl)phenoxy]acetate
CID 1194399
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate (CID 1179074) is [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate is CC(C)(C)c1ccc(OCC(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is XGDPXPCONTUULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-28(2,3)20-10-14-21(15-11-20)33-18-25(30)34-22-12-8-19(9-13-22)16-17-29-26(31)23-6-4-5-7-24(23)27(29)32/h4-15H,16-18H2,1-3H3.
What are the key properties of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate?
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 457.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 1179074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).