[4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate

C24H22ClNO5 — CID 69116248

IUPAC[4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate
SMILESCCOc1c2c(c(OCC)c3ccc(Cl)cc13)C(=O)N(c1ccc(OC(C)=O)cc1)C2
InChIInChI=1S/C24H22ClNO5/c1-4-29-22-19-12-15(25)6-11-18(19)23(30-5-2)21-20(22)13-26(24(21)28)16-7-9-17(10-8-16)31-14(3)27/h6-12H,4-5,13H2,1-3H3
InChIKeyBNMYKNLYUOWUQH-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.38
Rot. Bonds6

About [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate

[4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate (PubChem CID 69116248) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate
PubChem CID69116248
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Name[4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate
SMILESCCOc1c2c(c(OCC)c3ccc(Cl)cc13)C(=O)N(c1ccc(OC(C)=O)cc1)C2
InChIInChI=1S/C24H22ClNO5/c1-4-29-22-19-12-15(25)6-11-18(19)23(30-5-2)21-20(22)13-26(24(21)28)16-7-9-17(10-8-16)31-14(3)27/h6-12H,4-5,13H2,1-3H3
InChIKeyBNMYKNLYUOWUQH-UHFFFAOYSA-N
XLogP5.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate (CID 69116248) is [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate is CCOc1c2c(c(OCC)c3ccc(Cl)cc13)C(=O)N(c1ccc(OC(C)=O)cc1)C2.
What is the InChIKey of [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate?
The InChIKey is BNMYKNLYUOWUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-4-29-22-19-12-15(25)6-11-18(19)23(30-5-2)21-20(22)13-26(24(21)28)16-7-9-17(10-8-16)31-14(3)27/h6-12H,4-5,13H2,1-3H3.
What are the key properties of [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate?
[4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate has a molecular weight of 439.90 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 69116248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).