3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate

C22H13ClNO5- — CID 5060209

IUPAC3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C22H14ClNO5/c1-12-2-3-13(22(27)28)10-19(12)24-20(25)17-9-8-16(11-18(17)21(24)26)29-15-6-4-14(23)5-7-15/h2-11H,1H3,(H,27,28)/p-1
InChIKeyDELSXABXULGRME-UHFFFAOYSA-M
MW406.80 g/mol
LogP3.60
Rot. Bonds4

About 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate

3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate (PubChem CID 5060209) has the molecular formula C22H13ClNO5- and a molecular weight of 406.80 g/mol. Its IUPAC name is 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Name3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
PubChem CID5060209
Molecular FormulaC22H13ClNO5-
Molecular Weight406.80 g/mol
Exact Mass406.05
IUPAC Name3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C22H14ClNO5/c1-12-2-3-13(22(27)28)10-19(12)24-20(25)17-9-8-16(11-18(17)21(24)26)29-15-6-4-14(23)5-7-15/h2-11H,1H3,(H,27,28)/p-1
InChIKeyDELSXABXULGRME-UHFFFAOYSA-M
XLogP3.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 2262954
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6990160
2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3651425
2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 4063318
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
CID 3108252
2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 5226073
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate
CID 3519154
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate?
The IUPAC name of 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate (CID 5060209) is 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate.
What is the SMILES notation for 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate?
The canonical SMILES for 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate?
The InChIKey is DELSXABXULGRME-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14ClNO5/c1-12-2-3-13(22(27)28)10-19(12)24-20(25)17-9-8-16(11-18(17)21(24)26)29-15-6-4-14(23)5-7-15/h2-11H,1H3,(H,27,28)/p-1.
What are the key properties of 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate?
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate has a molecular weight of 406.80 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate is sourced from PubChem (CID 5060209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).