[4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate

C24H23NO5 — CID 69117001

IUPAC[4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
SMILESCCCOc1c2c(c(OC)c3ccccc13)CN(c1ccc(OC(C)=O)cc1)C2=O
InChIInChI=1S/C24H23NO5/c1-4-13-29-23-19-8-6-5-7-18(19)22(28-3)20-14-25(24(27)21(20)23)16-9-11-17(12-10-16)30-15(2)26/h5-12H,4,13-14H2,1-3H3
InChIKeyKTRPVZZAWSGJJD-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.72
Rot. Bonds6

About [4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate

[4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate (PubChem CID 69117001) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is [4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
PubChem CID69117001
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
SMILESCCCOc1c2c(c(OC)c3ccccc13)CN(c1ccc(OC(C)=O)cc1)C2=O
InChIInChI=1S/C24H23NO5/c1-4-13-29-23-19-8-6-5-7-18(19)22(28-3)20-14-25(24(27)21(20)23)16-9-11-17(12-10-16)30-15(2)26/h5-12H,4,13-14H2,1-3H3
InChIKeyKTRPVZZAWSGJJD-UHFFFAOYSA-N
XLogP4.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.72
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-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate (CID 69117001) is [4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate is CCCOc1c2c(c(OC)c3ccccc13)CN(c1ccc(OC(C)=O)cc1)C2=O.
What is the InChIKey of [4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate?
The InChIKey is KTRPVZZAWSGJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-4-13-29-23-19-8-6-5-7-18(19)22(28-3)20-14-25(24(27)21(20)23)16-9-11-17(12-10-16)30-15(2)26/h5-12H,4,13-14H2,1-3H3.
What are the key properties of [4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate?
[4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate has a molecular weight of 405.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 69117001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).