(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C18H12ClNO4 — CID 8766005

IUPAC(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3cccc(Cl)c3)cc2C1=O
InChIInChI=1S/C18H12ClNO4/c1-2-8-20-16(21)14-7-6-11(9-15(14)17(20)22)18(23)24-13-5-3-4-12(19)10-13/h2-7,9-10H,1,8H2
InChIKeyCHGFBYKLRCNIKA-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.34
Rot. Bonds4

About (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 8766005) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID8766005
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3cccc(Cl)c3)cc2C1=O
InChIInChI=1S/C18H12ClNO4/c1-2-8-20-16(21)14-7-6-11(9-15(14)17(20)22)18(23)24-13-5-3-4-12(19)10-13/h2-7,9-10H,1,8H2
InChIKeyCHGFBYKLRCNIKA-UHFFFAOYSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16552078
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295
(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8765887
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738610
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738520

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 8766005) is (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)Oc3cccc(Cl)c3)cc2C1=O.
What is the InChIKey of (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is CHGFBYKLRCNIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4/c1-2-8-20-16(21)14-7-6-11(9-15(14)17(20)22)18(23)24-13-5-3-4-12(19)10-13/h2-7,9-10H,1,8H2.
What are the key properties of (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 341.75 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 8766005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).