propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate

C18H14ClNO4 — CID 168516562

IUPACpropan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14ClNO4/c1-10(2)24-18(23)11-7-8-14(19)15(9-11)20-16(21)12-5-3-4-6-13(12)17(20)22/h3-10H,1-2H3
InChIKeySECRZSXAVLQXPP-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.71
Rot. Bonds3

About propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate

propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 168516562) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID168516562
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Namepropan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14ClNO4/c1-10(2)24-18(23)11-7-8-14(19)15(9-11)20-16(21)12-5-3-4-6-13(12)17(20)22/h3-10H,1-2H3
InChIKeySECRZSXAVLQXPP-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 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 100933018
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
4-chloro-3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 2226714
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507222
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 1213989
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55420956
[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126189298
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507224
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate (CID 168516562) is propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate is CC(C)OC(=O)c1ccc(Cl)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is SECRZSXAVLQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-10(2)24-18(23)11-7-8-14(19)15(9-11)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 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate?
propan-2-yl 4-chloro-3-(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 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 168516562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).