2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione

C25H23N3O4 — CID 166698579

IUPAC2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione
SMILESO=C1C2=C(CCC=C2)C(=O)N1OCc1c(C2=CC=CCC2)ncn1Cc1cccc(O)c1
InChIInChI=1S/C25H23N3O4/c29-19-10-6-7-17(13-19)14-27-16-26-23(18-8-2-1-3-9-18)22(27)15-32-28-24(30)20-11-4-5-12-21(20)25(28)31/h1-2,4,6-8,10-11,13,16,29H,3,5,9,12,14-15H2
InChIKeyKORCKQSIBFFPEN-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.82
Rot. Bonds6

About 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione

2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione (PubChem CID 166698579) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione
PubChem CID166698579
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione
SMILESO=C1C2=C(CCC=C2)C(=O)N1OCc1c(C2=CC=CCC2)ncn1Cc1cccc(O)c1
InChIInChI=1S/C25H23N3O4/c29-19-10-6-7-17(13-19)14-27-16-26-23(18-8-2-1-3-9-18)22(27)15-32-28-24(30)20-11-4-5-12-21(20)25(28)31/h1-2,4,6-8,10-11,13,16,29H,3,5,9,12,14-15H2
InChIKeyKORCKQSIBFFPEN-UHFFFAOYSA-N
XLogP3.82
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione (CID 166698579) is 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione is O=C1C2=C(CCC=C2)C(=O)N1OCc1c(C2=CC=CCC2)ncn1Cc1cccc(O)c1.
What is the InChIKey of 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione?
The InChIKey is KORCKQSIBFFPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-19-10-6-7-17(13-19)14-27-16-26-23(18-8-2-1-3-9-18)22(27)15-32-28-24(30)20-11-4-5-12-21(20)25(28)31/h1-2,4,6-8,10-11,13,16,29H,3,5,9,12,14-15H2.
What are the key properties of 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione?
2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione has a molecular weight of 429.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclohexa-1,3-dien-1-yl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methoxy]-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 166698579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).