7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione

C21H22O5 — CID 16759023

IUPAC7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione
SMILESCC1(O)C(=O)C=C2C=C(CCCCOCc3ccccc3)OC=C2C1=O
InChIInChI=1S/C21H22O5/c1-21(24)19(22)12-16-11-17(26-14-18(16)20(21)23)9-5-6-10-25-13-15-7-3-2-4-8-15/h2-4,7-8,11-12,14,24H,5-6,9-10,13H2,1H3
InChIKeyFDGGLEUOPKAWQR-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.00
Rot. Bonds7

About 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione

7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione (PubChem CID 16759023) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione.

Molecular Properties

Compound Name7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione
PubChem CID16759023
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione
SMILESCC1(O)C(=O)C=C2C=C(CCCCOCc3ccccc3)OC=C2C1=O
InChIInChI=1S/C21H22O5/c1-21(24)19(22)12-16-11-17(26-14-18(16)20(21)23)9-5-6-10-25-13-15-7-3-2-4-8-15/h2-4,7-8,11-12,14,24H,5-6,9-10,13H2,1H3
InChIKeyFDGGLEUOPKAWQR-UHFFFAOYSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione
CID 16759442
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CID 135358353
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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione?
The IUPAC name of 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione (CID 16759023) is 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione.
What is the SMILES notation for 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione?
The canonical SMILES for 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione is CC1(O)C(=O)C=C2C=C(CCCCOCc3ccccc3)OC=C2C1=O.
What is the InChIKey of 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione?
The InChIKey is FDGGLEUOPKAWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-21(24)19(22)12-16-11-17(26-14-18(16)20(21)23)9-5-6-10-25-13-15-7-3-2-4-8-15/h2-4,7-8,11-12,14,24H,5-6,9-10,13H2,1H3.
What are the key properties of 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione?
7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione has a molecular weight of 354.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-methyl-3-(4-phenylmethoxybutyl)isochromene-6,8-dione is sourced from PubChem (CID 16759023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).