2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione

C16H12ClNO3 — CID 23315738

IUPAC2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCc1ccc(CCl)cc1
InChIInChI=1S/C16H12ClNO3/c17-9-11-5-7-12(8-6-11)10-21-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10H2
InChIKeyYJHVIAQIRKFJKA-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.15
Rot. Bonds4

About 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione

2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione (PubChem CID 23315738) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione
PubChem CID23315738
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCc1ccc(CCl)cc1
InChIInChI=1S/C16H12ClNO3/c17-9-11-5-7-12(8-6-11)10-21-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10H2
InChIKeyYJHVIAQIRKFJKA-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]isoindole-1,3-dione
CID 21138805
2-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]isoindole-1,3-dione
CID 101060892
2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione
CID 19969096
2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763
2-[[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]isoindole-1,3-dione
CID 21337161
2-[(3-hydroxy-4-methoxyphenyl)methoxy]isoindole-1,3-dione
CID 15924368
2-[(chloroamino)methoxy]isoindole-1,3-dione
CID 89136693
2-[(5-chlorothiophen-2-yl)methoxy]isoindole-1,3-dione
CID 67270650
2-aminooxyisoindole-1,3-dione
CID 89054763
3,4-bis(4-methoxyphenyl)-1-phenylmethoxypyrrole-2,5-dione
CID 141397576
zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
CID 158477036
2-[(4-ethenylphenyl)methoxy]-4-methylisoindole-1,3-dione
CID 21344505

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione (CID 23315738) is 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCc1ccc(CCl)cc1.
What is the InChIKey of 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is YJHVIAQIRKFJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-9-11-5-7-12(8-6-11)10-21-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10H2.
What are the key properties of 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione?
2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 301.73 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 23315738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).