7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate

C22H20O2 — CID 130411245

IUPAC7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C22H20O2/c1-22(2,3)21(23)24-20-17-11-5-4-10-15(17)16-12-6-8-14-9-7-13-18(20)19(14)16/h4-13,20H,1-3H3
InChIKeyMFCGABWTRFHAFI-UHFFFAOYSA-N
MW316.40 g/mol
LogP5.50
Rot. Bonds1

About 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate

7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate (PubChem CID 130411245) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate
PubChem CID130411245
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C22H20O2/c1-22(2,3)21(23)24-20-17-11-5-4-10-15(17)16-12-6-8-14-9-7-13-18(20)19(14)16/h4-13,20H,1-3H3
InChIKeyMFCGABWTRFHAFI-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate?
The IUPAC name of 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate (CID 130411245) is 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate?
The canonical SMILES for 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1c2ccccc2-c2cccc3cccc1c23.
What is the InChIKey of 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate?
The InChIKey is MFCGABWTRFHAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2/c1-22(2,3)21(23)24-20-17-11-5-4-10-15(17)16-12-6-8-14-9-7-13-18(20)19(14)16/h4-13,20H,1-3H3.
What are the key properties of 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate?
7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate has a molecular weight of 316.40 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 130411245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).