ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate

C34H41NO6 — CID 91084110

IUPACethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)OCC)cc1)C2=O
InChIInChI=1S/C34H41NO6/c1-4-7-9-13-21-40-31-26-15-11-12-16-27(26)32(41-22-14-10-8-5-2)30-29(31)33(37)35(34(30)38)25-19-17-24(18-20-25)23-28(36)39-6-3/h11-12,15-20H,4-10,13-14,21-23H2,1-3H3
InChIKeyXCJDSVDJLLGUKC-UHFFFAOYSA-N
MW559.70 g/mol
LogP7.66
Rot. Bonds16

About ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate

ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate (PubChem CID 91084110) has the molecular formula C34H41NO6 and a molecular weight of 559.70 g/mol. Its IUPAC name is ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
PubChem CID91084110
Molecular FormulaC34H41NO6
Molecular Weight559.70 g/mol
Exact Mass559.29
IUPAC Nameethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)OCC)cc1)C2=O
InChIInChI=1S/C34H41NO6/c1-4-7-9-13-21-40-31-26-15-11-12-16-27(26)32(41-22-14-10-8-5-2)30-29(31)33(37)35(34(30)38)25-19-17-24(18-20-25)23-28(36)39-6-3/h11-12,15-20H,4-10,13-14,21-23H2,1-3H3
InChIKeyXCJDSVDJLLGUKC-UHFFFAOYSA-N
XLogP7.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate (CID 91084110) is ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate is CCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)OCC)cc1)C2=O.
What is the InChIKey of ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate?
The InChIKey is XCJDSVDJLLGUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO6/c1-4-7-9-13-21-40-31-26-15-11-12-16-27(26)32(41-22-14-10-8-5-2)30-29(31)33(37)35(34(30)38)25-19-17-24(18-20-25)23-28(36)39-6-3/h11-12,15-20H,4-10,13-14,21-23H2,1-3H3.
What are the key properties of ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate?
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate has a molecular weight of 559.70 g/mol, XLogP of 7.66, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 91084110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).