2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid

C27H25NO5 — CID 56676515

IUPAC2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)O
InChIInChI=1S/C27H25NO5/c1-2-19(27(32)33)15-18-9-7-17(8-10-18)11-12-20-13-14-21(16-24(20)29)28-25(30)22-5-3-4-6-23(22)26(28)31/h3-10,13-14,16,19,29H,2,11-12,15H2,1H3,(H,32,33)
InChIKeyALEJRJSBSGWGCD-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.63
Rot. Bonds8

About 2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid

2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid (PubChem CID 56676515) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid
PubChem CID56676515
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)O
InChIInChI=1S/C27H25NO5/c1-2-19(27(32)33)15-18-9-7-17(8-10-18)11-12-20-13-14-21(16-24(20)29)28-25(30)22-5-3-4-6-23(22)26(28)31/h3-10,13-14,16,19,29H,2,11-12,15H2,1H3,(H,32,33)
InChIKeyALEJRJSBSGWGCD-UHFFFAOYSA-N
XLogP4.63
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid (CID 56676515) is 2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid?
The InChIKey is ALEJRJSBSGWGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-2-19(27(32)33)15-18-9-7-17(8-10-18)11-12-20-13-14-21(16-24(20)29)28-25(30)22-5-3-4-6-23(22)26(28)31/h3-10,13-14,16,19,29H,2,11-12,15H2,1H3,(H,32,33).
What are the key properties of 2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid?
2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-hydroxyphenyl]ethyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 56676515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).