(5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone

C21H18N2O3 — CID 86294736

IUPAC(5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESO=C(c1cc(Nc2ccccc2)c(O)cc1O)N1Cc2ccccc2C1
InChIInChI=1S/C21H18N2O3/c24-19-11-20(25)18(22-16-8-2-1-3-9-16)10-17(19)21(26)23-12-14-6-4-5-7-15(14)13-23/h1-11,22,24-25H,12-13H2
InChIKeyMTKYLSRTMOPANA-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.00
Rot. Bonds3

About (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone

(5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 86294736) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name(5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID86294736
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESO=C(c1cc(Nc2ccccc2)c(O)cc1O)N1Cc2ccccc2C1
InChIInChI=1S/C21H18N2O3/c24-19-11-20(25)18(22-16-8-2-1-3-9-16)10-17(19)21(26)23-12-14-6-4-5-7-15(14)13-23/h1-11,22,24-25H,12-13H2
InChIKeyMTKYLSRTMOPANA-UHFFFAOYSA-N
XLogP4.00
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone (CID 86294736) is (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone is O=C(c1cc(Nc2ccccc2)c(O)cc1O)N1Cc2ccccc2C1.
What is the InChIKey of (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is MTKYLSRTMOPANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-19-11-20(25)18(22-16-8-2-1-3-9-16)10-17(19)21(26)23-12-14-6-4-5-7-15(14)13-23/h1-11,22,24-25H,12-13H2.
What are the key properties of (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
(5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 346.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 86294736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).