[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate

C26H18Cl3NO6 — CID 126188557

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(Cl)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2OC)cc1
InChIInChI=1S/C26H18Cl3NO6/c1-3-13-4-6-14(7-5-13)22(31)12-36-26(34)17-10-20(29)21(11-23(17)35-2)30-24(32)15-8-18(27)19(28)9-16(15)25(30)33/h4-11H,3,12H2,1-2H3
InChIKeyKFPDTPZMQLLISL-UHFFFAOYSA-N
MW546.79 g/mol
LogP6.06
Rot. Bonds7

About [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate

[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate (PubChem CID 126188557) has the molecular formula C26H18Cl3NO6 and a molecular weight of 546.79 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
PubChem CID126188557
Molecular FormulaC26H18Cl3NO6
Molecular Weight546.79 g/mol
Exact Mass545.02
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(Cl)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2OC)cc1
InChIInChI=1S/C26H18Cl3NO6/c1-3-13-4-6-14(7-5-13)22(31)12-36-26(34)17-10-20(29)21(11-23(17)35-2)30-24(32)15-8-18(27)19(28)9-16(15)25(30)33/h4-11H,3,12H2,1-2H3
InChIKeyKFPDTPZMQLLISL-UHFFFAOYSA-N
XLogP6.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 56.06
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

[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398
[2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126187889
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2336407
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185360
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185864
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 8753743
phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1159373
[(1R)-2-oxo-1,2-diphenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126181966
2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110707

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate (CID 126188557) is [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate is CCc1ccc(C(=O)COC(=O)c2cc(Cl)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2OC)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?
The InChIKey is KFPDTPZMQLLISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3NO6/c1-3-13-4-6-14(7-5-13)22(31)12-36-26(34)17-10-20(29)21(11-23(17)35-2)30-24(32)15-8-18(27)19(28)9-16(15)25(30)33/h4-11H,3,12H2,1-2H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate has a molecular weight of 546.79 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate is sourced from PubChem (CID 126188557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).