benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate

C27H21NO3 — CID 102261841

IUPACbenzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate
SMILESO=C(CC1c2cc3ccccc3cc2C(=O)N1c1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H21NO3/c29-26(31-18-19-9-3-1-4-10-19)17-25-23-15-20-11-7-8-12-21(20)16-24(23)27(30)28(25)22-13-5-2-6-14-22/h1-16,25H,17-18H2
InChIKeyTXAAPXPLYFOCPK-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.67
Rot. Bonds5

About benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate

benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate (PubChem CID 102261841) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate
PubChem CID102261841
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Namebenzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate
SMILESO=C(CC1c2cc3ccccc3cc2C(=O)N1c1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H21NO3/c29-26(31-18-19-9-3-1-4-10-19)17-25-23-15-20-11-7-8-12-21(20)16-24(23)27(30)28(25)22-13-5-2-6-14-22/h1-16,25H,17-18H2
InChIKeyTXAAPXPLYFOCPK-UHFFFAOYSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate?
The IUPAC name of benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate (CID 102261841) is benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate.
What is the SMILES notation for benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate?
The canonical SMILES for benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate is O=C(CC1c2cc3ccccc3cc2C(=O)N1c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate?
The InChIKey is TXAAPXPLYFOCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c29-26(31-18-19-9-3-1-4-10-19)17-25-23-15-20-11-7-8-12-21(20)16-24(23)27(30)28(25)22-13-5-2-6-14-22/h1-16,25H,17-18H2.
What are the key properties of benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate?
benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate has a molecular weight of 407.47 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate is sourced from PubChem (CID 102261841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).