methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate

C20H13NO4 — CID 67632360

IUPACmethyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(N3C(=O)c4ccccc4C3=O)ccc12
InChIInChI=1S/C20H13NO4/c1-25-20(24)17-8-4-5-12-11-13(9-10-14(12)17)21-18(22)15-6-2-3-7-16(15)19(21)23/h2-11H,1H3
InChIKeyMHYLLDLIUSNADP-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.43
Rot. Bonds2

About methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate

methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate (PubChem CID 67632360) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate
PubChem CID67632360
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Namemethyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(N3C(=O)c4ccccc4C3=O)ccc12
InChIInChI=1S/C20H13NO4/c1-25-20(24)17-8-4-5-12-11-13(9-10-14(12)17)21-18(22)15-6-2-3-7-16(15)19(21)23/h2-11H,1H3
InChIKeyMHYLLDLIUSNADP-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.43
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

methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 168517112
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 6-carbamoylnaphthalene-1-carboxylate
CID 162353459
methyl 6-sulfanyloxynaphthalene-1-carboxylate
CID 143499050
methyl 6-methoxycarbonyloxynaphthalene-1-carboxylate
CID 22895779
N-[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]naphthalene-1-carboxamide
CID 5153626
methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate
CID 26457822
methyl 6-formamidonaphthalene-1-carboxylate
CID 168651733
5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
CID 168519940
methyl 2-triphenylen-2-ylbenzoate
CID 142724319

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate?
The IUPAC name of methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate (CID 67632360) is methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate?
The canonical SMILES for methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate is COC(=O)c1cccc2cc(N3C(=O)c4ccccc4C3=O)ccc12.
What is the InChIKey of methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate?
The InChIKey is MHYLLDLIUSNADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c1-25-20(24)17-8-4-5-12-11-13(9-10-14(12)17)21-18(22)15-6-2-3-7-16(15)19(21)23/h2-11H,1H3.
What are the key properties of methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate?
methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 67632360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).