1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone

C22H20N2O3 — CID 90656487

IUPAC1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone
SMILESCc1ccc(Nc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)cc1
InChIInChI=1S/C22H20N2O3/c1-14-6-8-17(9-7-14)23-19-10-18(20(25)11-21(19)26)22(27)24-12-15-4-2-3-5-16(15)13-24/h2-11,23,25-26H,12-13H2,1H3
InChIKeyNRNVQNBPTHAHJM-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.31
Rot. Bonds3

About 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone

1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone (PubChem CID 90656487) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone
PubChem CID90656487
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone
SMILESCc1ccc(Nc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)cc1
InChIInChI=1S/C22H20N2O3/c1-14-6-8-17(9-7-14)23-19-10-18(20(25)11-21(19)26)22(27)24-12-15-4-2-3-5-16(15)13-24/h2-11,23,25-26H,12-13H2,1H3
InChIKeyNRNVQNBPTHAHJM-UHFFFAOYSA-N
XLogP4.31
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.31
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 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone (CID 90656487) is 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone is Cc1ccc(Nc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)cc1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone?
The InChIKey is NRNVQNBPTHAHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-14-6-8-17(9-7-14)23-19-10-18(20(25)11-21(19)26)22(27)24-12-15-4-2-3-5-16(15)13-24/h2-11,23,25-26H,12-13H2,1H3.
What are the key properties of 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone?
1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone has a molecular weight of 360.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone is sourced from PubChem (CID 90656487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).