(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

C25H18ClNO6 — CID 168720333

IUPAC(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H18ClNO6/c1-25(2,24(31)33-27-22(29)19-5-3-4-6-20(19)23(27)30)32-18-13-9-16(10-14-18)21(28)15-7-11-17(26)12-8-15/h3-14H,1-2H3
InChIKeyBUZMYTMDHHBCPL-UHFFFAOYSA-N
MW463.87 g/mol
LogP4.48
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 168720333) has the molecular formula C25H18ClNO6 and a molecular weight of 463.87 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
PubChem CID168720333
Molecular FormulaC25H18ClNO6
Molecular Weight463.87 g/mol
Exact Mass463.08
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H18ClNO6/c1-25(2,24(31)33-27-22(29)19-5-3-4-6-20(19)23(27)30)32-18-13-9-16(10-14-18)21(28)15-7-11-17(26)12-8-15/h3-14H,1-2H3
InChIKeyBUZMYTMDHHBCPL-UHFFFAOYSA-N
XLogP4.48
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
CID 58329127
(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 164510784
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
2-(4-chlorophenoxy)isoindole-1,3-dione
CID 15370735
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123863839
bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
CID 169425946
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 168720333) is (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The InChIKey is BUZMYTMDHHBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO6/c1-25(2,24(31)33-27-22(29)19-5-3-4-6-20(19)23(27)30)32-18-13-9-16(10-14-18)21(28)15-7-11-17(26)12-8-15/h3-14H,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 463.87 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 168720333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).