[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate

C25H21NO6 — CID 19184538

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H21NO6/c1-30-18-12-14-19(15-13-18)31-16-4-7-23(27)32-20-10-8-17(9-11-20)26-24(28)21-5-2-3-6-22(21)25(26)29/h2-3,5-6,8-15H,4,7,16H2,1H3
InChIKeyVQHBOCFRAAWWHW-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.26
Rot. Bonds8

About [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate

[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 19184538) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID19184538
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H21NO6/c1-30-18-12-14-19(15-13-18)31-16-4-7-23(27)32-20-10-8-17(9-11-20)26-24(28)21-5-2-3-6-22(21)25(26)29/h2-3,5-6,8-15H,4,7,16H2,1H3
InChIKeyVQHBOCFRAAWWHW-UHFFFAOYSA-N
XLogP4.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
bis(4-methoxyphenyl) octanedioate
CID 89115465
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
2-[4-(2-hydroxyethoxy)phenyl]benzo[f]isoindole-1,3-dione
CID 176514543
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
phenyl 5-phenoxypentanoate
CID 54534861
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19176404
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate (CID 19184538) is [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is VQHBOCFRAAWWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-30-18-12-14-19(15-13-18)31-16-4-7-23(27)32-20-10-8-17(9-11-20)26-24(28)21-5-2-3-6-22(21)25(26)29/h2-3,5-6,8-15H,4,7,16H2,1H3.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate?
[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 431.44 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 19184538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).