2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione

C27H21NO2 — CID 174304222

IUPAC2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C27H21NO2/c29-26-24-9-3-4-10-25(24)27(30)28(26)16-18-7-5-11-21-20(18)14-15-22-19-8-2-1-6-17(19)12-13-23(21)22/h1-4,6-10,14-15H,5,11-13,16H2
InChIKeyUYKXVNSCTSCBLK-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.08
Rot. Bonds2

About 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione

2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione (PubChem CID 174304222) has the molecular formula C27H21NO2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione
PubChem CID174304222
Molecular FormulaC27H21NO2
Molecular Weight391.47 g/mol
Exact Mass391.16
IUPAC Name2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C27H21NO2/c29-26-24-9-3-4-10-25(24)27(30)28(26)16-18-7-5-11-21-20(18)14-15-22-19-8-2-1-6-17(19)12-13-23(21)22/h1-4,6-10,14-15H,5,11-13,16H2
InChIKeyUYKXVNSCTSCBLK-UHFFFAOYSA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione (CID 174304222) is 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1=CCCc2c1ccc1c2CCc2ccccc2-1.
What is the InChIKey of 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione?
The InChIKey is UYKXVNSCTSCBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2/c29-26-24-9-3-4-10-25(24)27(30)28(26)16-18-7-5-11-21-20(18)14-15-22-19-8-2-1-6-17(19)12-13-23(21)22/h1-4,6-10,14-15H,5,11-13,16H2.
What are the key properties of 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione?
2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione has a molecular weight of 391.47 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 174304222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).