7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione

C22H27NO3 — CID 67586558

IUPAC7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione
SMILESCCCCCCC12C=CC=CC1C(=O)N(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C22H27NO3/c1-3-4-5-7-14-22-15-8-6-9-19(22)20(24)23(21(22)25)16-17-10-12-18(26-2)13-11-17/h6,8-13,15,19H,3-5,7,14,16H2,1-2H3
InChIKeyGYPWWSAGHYMFBW-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.26
Rot. Bonds8

About 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione

7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione (PubChem CID 67586558) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione
PubChem CID67586558
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione
SMILESCCCCCCC12C=CC=CC1C(=O)N(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C22H27NO3/c1-3-4-5-7-14-22-15-8-6-9-19(22)20(24)23(21(22)25)16-17-10-12-18(26-2)13-11-17/h6,8-13,15,19H,3-5,7,14,16H2,1-2H3
InChIKeyGYPWWSAGHYMFBW-UHFFFAOYSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione (CID 67586558) is 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione is CCCCCCC12C=CC=CC1C(=O)N(Cc1ccc(OC)cc1)C2=O.
What is the InChIKey of 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione?
The InChIKey is GYPWWSAGHYMFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-4-5-7-14-22-15-8-6-9-19(22)20(24)23(21(22)25)16-17-10-12-18(26-2)13-11-17/h6,8-13,15,19H,3-5,7,14,16H2,1-2H3.
What are the key properties of 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione?
7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione has a molecular weight of 353.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione is sourced from PubChem (CID 67586558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).