(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate

C20H13NO4 — CID 3380450

IUPAC(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccc2ccccc12
InChIInChI=1S/C20H13NO4/c22-18-15-9-3-4-10-16(15)19(23)21(18)12-25-20(24)17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2
InChIKeyCQPWZIWBOFMNMB-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.25
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate

(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate (PubChem CID 3380450) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate
PubChem CID3380450
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccc2ccccc12
InChIInChI=1S/C20H13NO4/c22-18-15-9-3-4-10-16(15)19(23)21(18)12-25-20(24)17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2
InChIKeyCQPWZIWBOFMNMB-UHFFFAOYSA-N
XLogP3.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate
CID 7517850
(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate
CID 16596143
(1,3-dioxoisoindol-2-yl)methyl 2-(phenoxymethyl)benzoate
CID 16520775
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
(1,3-dioxoisoindol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3995966
(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3882566
(1,3-dioxoisoindol-2-yl)methyl 4-oxochromene-2-carboxylate
CID 7765330
(1,3-dioxoisoindol-2-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825277
(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate
CID 4215357
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
cyanomethyl naphthalene-1-carboxylate
CID 2477503

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate (CID 3380450) is (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1cccc2ccccc12.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate?
The InChIKey is CQPWZIWBOFMNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c22-18-15-9-3-4-10-16(15)19(23)21(18)12-25-20(24)17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate is sourced from PubChem (CID 3380450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).