2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde

C25H20F3NO4 — CID 88867589

IUPAC2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde
SMILESCCCCc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC=O)c(F)c1)C2=O
InChIInChI=1S/C25H20F3NO4/c1-2-3-6-17-16-7-4-5-8-18(16)22(33-25(27)28)21-20(17)23(31)29(24(21)32)15-10-9-14(11-12-30)19(26)13-15/h4-5,7-10,12-13,25H,2-3,6,11H2,1H3
InChIKeyDRSOSNOSMBPKTL-UHFFFAOYSA-N
MW455.43 g/mol
LogP5.46
Rot. Bonds8

About 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde

2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde (PubChem CID 88867589) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde
PubChem CID88867589
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde
SMILESCCCCc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC=O)c(F)c1)C2=O
InChIInChI=1S/C25H20F3NO4/c1-2-3-6-17-16-7-4-5-8-18(16)22(33-25(27)28)21-20(17)23(31)29(24(21)32)15-10-9-14(11-12-30)19(26)13-15/h4-5,7-10,12-13,25H,2-3,6,11H2,1H3
InChIKeyDRSOSNOSMBPKTL-UHFFFAOYSA-N
XLogP5.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-(4-methylphenyl)-2-naphthamide
CID 790572
N-(4-(4,9-bis(difluoromethoxy)-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylphenethyl)-2-(2-methoxyphenyl)acetamide
CID 53324453
2,3-Dihydroindol-1-yl-(3-methoxynaphthalen-2-yl)methanone
CID 2634576
[4-(4,9-diethoxy-1-oxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 9931112
2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 10113722
2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10181299
2-(4-(4,9-Diethoxy-1,3-dioxo-1H-benzo[f]isoindol-2(3H)-yl)phenyl)acetic acid
CID 10223809
2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10276417
(4-(4,9-bis(ethyloxy)-1-oxo-1,3-dihydro-2H-benzo(f)isoindol-2-yl)-2-fluorophenyl)acetic acid
CID 16678098
{4-[4,9-Bis(ethyloxy)-6-fluoro-1,3-dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl]phenyl}acetic acid
CID 17747304
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid
CID 21079283
2-[4-(4,9-Dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079296

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde?
The IUPAC name of 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde (CID 88867589) is 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde?
The canonical SMILES for 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde is CCCCc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC=O)c(F)c1)C2=O.
What is the InChIKey of 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde?
The InChIKey is DRSOSNOSMBPKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4/c1-2-3-6-17-16-7-4-5-8-18(16)22(33-25(27)28)21-20(17)23(31)29(24(21)32)15-10-9-14(11-12-30)19(26)13-15/h4-5,7-10,12-13,25H,2-3,6,11H2,1H3.
What are the key properties of 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde?
2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde has a molecular weight of 455.43 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde is sourced from PubChem (CID 88867589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).