2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione

C17H14ClNO3 — CID 7542719

IUPAC2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
SMILESCc1cc(OCCN2C(=O)c3ccccc3C2=O)ccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11-10-12(6-7-15(11)18)22-9-8-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-7,10H,8-9H2,1H3
InChIKeyVJUHJEYTQADBIF-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.32
Rot. Bonds4

About 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione

2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione (PubChem CID 7542719) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
PubChem CID7542719
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
SMILESCc1cc(OCCN2C(=O)c3ccccc3C2=O)ccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11-10-12(6-7-15(11)18)22-9-8-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-7,10H,8-9H2,1H3
InChIKeyVJUHJEYTQADBIF-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide
CID 21418184
[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium
CID 91136842
3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536
(3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 96571523
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione (CID 7542719) is 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione is Cc1cc(OCCN2C(=O)c3ccccc3C2=O)ccc1Cl.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione?
The InChIKey is VJUHJEYTQADBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11-10-12(6-7-15(11)18)22-9-8-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione?
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione has a molecular weight of 315.76 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 7542719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).