naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C22H15NO4 — CID 16552078

IUPACnaphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc4ccccc4c3)cc2C1=O
InChIInChI=1S/C22H15NO4/c1-2-11-23-20(24)18-10-8-16(13-19(18)21(23)25)22(26)27-17-9-7-14-5-3-4-6-15(14)12-17/h2-10,12-13H,1,11H2
InChIKeyLECYRJQLZQFMPD-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.84
Rot. Bonds4

About naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16552078) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16552078
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Namenaphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc4ccccc4c3)cc2C1=O
InChIInChI=1S/C22H15NO4/c1-2-11-23-20(24)18-10-8-16(13-19(18)21(23)25)22(26)27-17-9-7-14-5-3-4-6-15(14)12-17/h2-10,12-13H,1,11H2
InChIKeyLECYRJQLZQFMPD-UHFFFAOYSA-N
XLogP3.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.84
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
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214
(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8766005
(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
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738610
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2642645
N-[(4-methoxyphenyl)methyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 7772278
(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4003314
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16552078) is naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)Oc3ccc4ccccc4c3)cc2C1=O.
What is the InChIKey of naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is LECYRJQLZQFMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c1-2-11-23-20(24)18-10-8-16(13-19(18)21(23)25)22(26)27-17-9-7-14-5-3-4-6-15(14)12-17/h2-10,12-13H,1,11H2.
What are the key properties of naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16552078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).