2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione

C18H16ClNO3 — CID 2296874

IUPAC2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c19-13-7-9-14(10-8-13)23-12-4-3-11-20-17(21)15-5-1-2-6-16(15)18(20)22/h1-2,5-10H,3-4,11-12H2
InChIKeyFUBXGSCBEPCTQO-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.80
Rot. Bonds6

About 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione

2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione (PubChem CID 2296874) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
PubChem CID2296874
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c19-13-7-9-14(10-8-13)23-12-4-3-11-20-17(21)15-5-1-2-6-16(15)18(20)22/h1-2,5-10H,3-4,11-12H2
InChIKeyFUBXGSCBEPCTQO-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 30279170
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
CID 86019288
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione
CID 67598186
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
CID 16569429

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione (CID 2296874) is 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione?
The InChIKey is FUBXGSCBEPCTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-13-7-9-14(10-8-13)23-12-4-3-11-20-17(21)15-5-1-2-6-16(15)18(20)22/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione?
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione has a molecular weight of 329.78 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 2296874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).