propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate

C18H14ClNO4 — CID 100933018

IUPACpropan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)OC(=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1Cl
InChIInChI=1S/C18H14ClNO4/c1-10(2)24-18(23)14-9-11(7-8-15(14)19)20-16(21)12-5-3-4-6-13(12)17(20)22/h3-10H,1-2H3
InChIKeyXQSLXQIOIRXABH-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.71
Rot. Bonds3

About propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate

propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 100933018) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID100933018
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Namepropan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)OC(=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1Cl
InChIInChI=1S/C18H14ClNO4/c1-10(2)24-18(23)14-9-11(7-8-15(14)19)20-16(21)12-5-3-4-6-13(12)17(20)22/h3-10H,1-2H3
InChIKeyXQSLXQIOIRXABH-UHFFFAOYSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
CID 168516562
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
2-chloro-N-(3-chloro-4-methylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzamide
CID 1335673
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 168517112
2-chloro-4-(1,3-dioxoisoindol-2-yl)-N-ethylbenzamide
CID 168516613
2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
CID 130654578
(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634
2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate (CID 100933018) is propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate is CC(C)OC(=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is XQSLXQIOIRXABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-10(2)24-18(23)14-9-11(7-8-15(14)19)20-16(21)12-5-3-4-6-13(12)17(20)22/h3-10H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate?
propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 343.77 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 100933018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).