[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate

C16H15NO4 — CID 91051133

IUPAC[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2c(O)c3c(c2O)CC=CC3)cc1
InChIInChI=1S/C16H15NO4/c1-10(18)21-12-8-6-11(7-9-12)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-3,6-9,19-20H,4-5H2,1H3
InChIKeyOJICPSMSKFZHOU-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.47
Rot. Bonds2

About [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate

[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate (PubChem CID 91051133) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate
PubChem CID91051133
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2c(O)c3c(c2O)CC=CC3)cc1
InChIInChI=1S/C16H15NO4/c1-10(18)21-12-8-6-11(7-9-12)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-3,6-9,19-20H,4-5H2,1H3
InChIKeyOJICPSMSKFZHOU-UHFFFAOYSA-N
XLogP2.47
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-4-hydroxy-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
CID 136218797
[4-(Acetyloxymethyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl acetate
CID 321873
2-cyano-3-(1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 2421134
4-(3-{(1E)-2-[4-(diethylamino)phenyl]-2-azavinyl}-2,5-dimethylpyrrolyl)phenyl acetate
CID 1109626
3-(Iodomethyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrole-2,5-diol
CID 53980468
[4-[1-[1-(4-Acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate
CID 90902556
2-(3-Fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91212842
2,2,2-Trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
CID 91230482
[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate
CID 91411509
2-(4-Methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54189018
[2-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate
CID 90709380
3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}prop-2-enoic acid
CID 16228467

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate (CID 91051133) is [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-n2c(O)c3c(c2O)CC=CC3)cc1.
What is the InChIKey of [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate?
The InChIKey is OJICPSMSKFZHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10(18)21-12-8-6-11(7-9-12)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-3,6-9,19-20H,4-5H2,1H3.
What are the key properties of [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate?
[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate has a molecular weight of 285.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 91051133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).