[5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone

C21H16Cl2N2O3 — CID 86294738

IUPAC[5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESO=C(c1cc(Nc2ccc(Cl)cc2Cl)c(O)cc1O)N1Cc2ccccc2C1
InChIInChI=1S/C21H16Cl2N2O3/c22-14-5-6-17(16(23)7-14)24-18-8-15(19(26)9-20(18)27)21(28)25-10-12-3-1-2-4-13(12)11-25/h1-9,24,26-27H,10-11H2
InChIKeyRDTXDLNNGRSXJZ-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.30
Rot. Bonds3

About [5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone

[5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 86294738) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is [5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID86294738
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name[5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESO=C(c1cc(Nc2ccc(Cl)cc2Cl)c(O)cc1O)N1Cc2ccccc2C1
InChIInChI=1S/C21H16Cl2N2O3/c22-14-5-6-17(16(23)7-14)24-18-8-15(19(26)9-20(18)27)21(28)25-10-12-3-1-2-4-13(12)11-25/h1-9,24,26-27H,10-11H2
InChIKeyRDTXDLNNGRSXJZ-UHFFFAOYSA-N
XLogP5.30
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.30
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-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone (CID 86294738) is [5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone is O=C(c1cc(Nc2ccc(Cl)cc2Cl)c(O)cc1O)N1Cc2ccccc2C1.
What is the InChIKey of [5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is RDTXDLNNGRSXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-14-5-6-17(16(23)7-14)24-18-8-15(19(26)9-20(18)27)21(28)25-10-12-3-1-2-4-13(12)11-25/h1-9,24,26-27H,10-11H2.
What are the key properties of [5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
[5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 415.28 g/mol, XLogP of 5.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 86294738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).