[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate

C25H21NO5 — CID 53267142

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate
SMILESCCc1cccc(OC(C)C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C25H21NO5/c1-3-17-7-6-8-20(15-17)30-16(2)25(29)31-19-13-11-18(12-14-19)26-23(27)21-9-4-5-10-22(21)24(26)28/h4-16H,3H2,1-2H3
InChIKeyPCSOQQNWRRWZKF-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.42
Rot. Bonds6

About [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate

[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate (PubChem CID 53267142) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate
PubChem CID53267142
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate
SMILESCCc1cccc(OC(C)C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C25H21NO5/c1-3-17-7-6-8-20(15-17)30-16(2)25(29)31-19-13-11-18(12-14-19)26-23(27)21-9-4-5-10-22(21)24(26)28/h4-16H,3H2,1-2H3
InChIKeyPCSOQQNWRRWZKF-UHFFFAOYSA-N
XLogP4.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.42
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

pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
CID 7672790
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-ethylphenoxy)propanoate
CID 53267249
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate
CID 19181569
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
1-(3-ethylphenoxy)ethanol
CID 66709778
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
phenyl 2-(4-hydroxyphenoxy)propanoate
CID 12919933
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19170750
butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate
CID 54518585

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate (CID 53267142) is [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate is CCc1cccc(OC(C)C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate?
The InChIKey is PCSOQQNWRRWZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-3-17-7-6-8-20(15-17)30-16(2)25(29)31-19-13-11-18(12-14-19)26-23(27)21-9-4-5-10-22(21)24(26)28/h4-16H,3H2,1-2H3.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate?
[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate has a molecular weight of 415.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate is sourced from PubChem (CID 53267142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).