3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane

C25H23NO4 — CID 178053111

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane
SMILESCC.Cc1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C23H17NO4.C2H6/c1-14-6-8-16(9-7-14)17-10-15(11-18(12-17)23(27)28)13-24-21(25)19-4-2-3-5-20(19)22(24)26;1-2/h2-12H,13H2,1H3,(H,27,28);1-2H3
InChIKeyUGXBOVWWJCRBJJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.18
Rot. Bonds4

About 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane

3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane (PubChem CID 178053111) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane
PubChem CID178053111
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane
SMILESCC.Cc1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C23H17NO4.C2H6/c1-14-6-8-16(9-7-14)17-10-15(11-18(12-17)23(27)28)13-24-21(25)19-4-2-3-5-20(19)22(24)26;1-2/h2-12H,13H2,1H3,(H,27,28);1-2H3
InChIKeyUGXBOVWWJCRBJJ-UHFFFAOYSA-N
XLogP5.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
6-methylazulene-2-carboxylic acid
CID 57055895
2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]isoindole-1,3-dione
CID 15843092
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
3-(hydroxymethyl)-5-phenylbenzoic acid;hydrochloride
CID 174615731
2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 69277932
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane (CID 178053111) is 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane is CC.Cc1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane?
The InChIKey is UGXBOVWWJCRBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4.C2H6/c1-14-6-8-16(9-7-14)17-10-15(11-18(12-17)23(27)28)13-24-21(25)19-4-2-3-5-20(19)22(24)26;1-2/h2-12H,13H2,1H3,(H,27,28);1-2H3.
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane?
3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane has a molecular weight of 401.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;ethane is sourced from PubChem (CID 178053111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).