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

C32H38NO5- — CID 21079339

IUPAC2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)[O-])cc1)C2
InChIInChI=1S/C32H39NO5/c1-3-5-7-11-19-37-30-25-13-9-10-14-26(25)31(38-20-12-8-6-4-2)29-27(30)22-33(32(29)36)24-17-15-23(16-18-24)21-28(34)35/h9-10,13-18H,3-8,11-12,19-22H2,1-2H3,(H,34,35)/p-1
InChIKeyDKAJTTJQVGYKHG-UHFFFAOYSA-M
MW516.66 g/mol
LogP6.21
Rot. Bonds15

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

2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate (PubChem CID 21079339) has the molecular formula C32H38NO5- and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Name2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate
PubChem CID21079339
Molecular FormulaC32H38NO5-
Molecular Weight516.66 g/mol
Exact Mass516.28
IUPAC Name2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)[O-])cc1)C2
InChIInChI=1S/C32H39NO5/c1-3-5-7-11-19-37-30-25-13-9-10-14-26(25)31(38-20-12-8-6-4-2)29-27(30)22-33(32(29)36)24-17-15-23(16-18-24)21-28(34)35/h9-10,13-18H,3-8,11-12,19-22H2,1-2H3,(H,34,35)/p-1
InChIKeyDKAJTTJQVGYKHG-UHFFFAOYSA-M
XLogP6.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
The IUPAC name of 2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate (CID 21079339) is 2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate.
What is the SMILES notation for 2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
The canonical SMILES for 2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate is CCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)[O-])cc1)C2.
What is the InChIKey of 2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
The InChIKey is DKAJTTJQVGYKHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H39NO5/c1-3-5-7-11-19-37-30-25-13-9-10-14-26(25)31(38-20-12-8-6-4-2)29-27(30)22-33(32(29)36)24-17-15-23(16-18-24)21-28(34)35/h9-10,13-18H,3-8,11-12,19-22H2,1-2H3,(H,34,35)/p-1.
What are the key properties of 2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate has a molecular weight of 516.66 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 21079339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).