(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone

C21H25NO5 — CID 11955596

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
SMILESCOCCOc1ccc2c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIInChI=1S/C21H25NO5/c1-13(2)17-9-18(20(24)10-19(17)23)21(25)22-11-14-4-5-16(8-15(14)12-22)27-7-6-26-3/h4-5,8-10,13,23-24H,6-7,11-12H2,1-3H3
InChIKeyLYUXFHBOSWVIRE-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.40
Rot. Bonds6

About (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11955596) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11955596
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
SMILESCOCCOc1ccc2c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIInChI=1S/C21H25NO5/c1-13(2)17-9-18(20(24)10-19(17)23)21(25)22-11-14-4-5-16(8-15(14)12-22)27-7-6-26-3/h4-5,8-10,13,23-24H,6-7,11-12H2,1-3H3
InChIKeyLYUXFHBOSWVIRE-UHFFFAOYSA-N
XLogP3.40
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone (CID 11955596) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone is COCCOc1ccc2c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is LYUXFHBOSWVIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-13(2)17-9-18(20(24)10-19(17)23)21(25)22-11-14-4-5-16(8-15(14)12-22)27-7-6-26-3/h4-5,8-10,13,23-24H,6-7,11-12H2,1-3H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 371.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11955596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).