2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde

C26H25NO5 — CID 89126827

IUPAC2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde
SMILESCCOc1c2c(c(OC(C)CC)c3ccccc13)C(=O)N(c1ccc(CC=O)cc1)C2=O
InChIInChI=1S/C26H25NO5/c1-4-16(3)32-24-20-9-7-6-8-19(20)23(31-5-2)21-22(24)26(30)27(25(21)29)18-12-10-17(11-13-18)14-15-28/h6-13,15-16H,4-5,14H2,1-3H3
InChIKeyIVXDASZDNLQNOE-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.96
Rot. Bonds8

About 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde

2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde (PubChem CID 89126827) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde
PubChem CID89126827
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde
SMILESCCOc1c2c(c(OC(C)CC)c3ccccc13)C(=O)N(c1ccc(CC=O)cc1)C2=O
InChIInChI=1S/C26H25NO5/c1-4-16(3)32-24-20-9-7-6-8-19(20)23(31-5-2)21-22(24)26(30)27(25(21)29)18-12-10-17(11-13-18)14-15-28/h6-13,15-16H,4-5,14H2,1-3H3
InChIKeyIVXDASZDNLQNOE-UHFFFAOYSA-N
XLogP4.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde
CID 88563274
N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
CID 10206974
4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione
CID 141214913
2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079347
4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione
CID 141185203
2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid
CID 68692893
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
CID 91084110
2-[4-(1,3-dioxo-4-phenylmethoxy-9-propoxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde
CID 88563277
2-[4-[4-(difluoromethoxy)-9-methoxy-1,3-dioxobenzo[f]isoindol-2-yl]phenyl]acetic acid
CID 24738394
ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate
CID 58231513
2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde
CID 88867589
2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 68857677

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde?
The IUPAC name of 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde (CID 89126827) is 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde?
The canonical SMILES for 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde is CCOc1c2c(c(OC(C)CC)c3ccccc13)C(=O)N(c1ccc(CC=O)cc1)C2=O.
What is the InChIKey of 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde?
The InChIKey is IVXDASZDNLQNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-4-16(3)32-24-20-9-7-6-8-19(20)23(31-5-2)21-22(24)26(30)27(25(21)29)18-12-10-17(11-13-18)14-15-28/h6-13,15-16H,4-5,14H2,1-3H3.
What are the key properties of 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde?
2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde has a molecular weight of 431.49 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde is sourced from PubChem (CID 89126827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).