(2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate

C18H16ClNO6 — CID 13285937

IUPAC(2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCOC(=O)COC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C18H16ClNO6/c1-25-15(21)9-26-18(24)13-8-10(6-7-14(13)19)20-16(22)11-4-2-3-5-12(11)17(20)23/h6-8H,2-5,9H2,1H3
InChIKeyQJTPEOPQUYSYFG-UHFFFAOYSA-N
MW377.78 g/mol
LogP2.41
Rot. Bonds4

About (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate

(2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (PubChem CID 13285937) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
PubChem CID13285937
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name(2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCOC(=O)COC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C18H16ClNO6/c1-25-15(21)9-26-18(24)13-8-10(6-7-14(13)19)20-16(22)11-4-2-3-5-12(11)17(20)23/h6-8H,2-5,9H2,1H3
InChIKeyQJTPEOPQUYSYFG-UHFFFAOYSA-N
XLogP2.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.41
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-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 13094064
benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888142
methyl 2-chloro-5-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542278
2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
CID 792345
ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate
CID 173328524
propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 100933018
methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate
CID 7353834
methyl 2-chloro-5-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98069229
methyl 2-chloro-5-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 2256249
methyl 2-chloro-5-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124763372
methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 98198250
2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 3016137

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (CID 13285937) is (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is COC(=O)COC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is QJTPEOPQUYSYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-25-15(21)9-26-18(24)13-8-10(6-7-14(13)19)20-16(22)11-4-2-3-5-12(11)17(20)23/h6-8H,2-5,9H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
(2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 377.78 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 13285937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).