[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate

C24H13NO6 — CID 19189304

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H13NO6/c26-21-17-6-2-3-7-18(17)22(27)25(21)15-9-11-16(12-10-15)30-23(28)19-13-14-5-1-4-8-20(14)31-24(19)29/h1-13H
InChIKeyPRBBSSVKGHBXDO-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.81
Rot. Bonds3

About [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate

[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate (PubChem CID 19189304) has the molecular formula C24H13NO6 and a molecular weight of 411.37 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate
PubChem CID19189304
Molecular FormulaC24H13NO6
Molecular Weight411.37 g/mol
Exact Mass411.07
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H13NO6/c26-21-17-6-2-3-7-18(17)22(27)25(21)15-9-11-16(12-10-15)30-23(28)19-13-14-5-1-4-8-20(14)31-24(19)29/h1-13H
InChIKeyPRBBSSVKGHBXDO-UHFFFAOYSA-N
XLogP3.81
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
(4-oxo-3-phenylchromen-7-yl) 2-oxochromene-3-carboxylate
CID 992388
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-oxochromene-3-carboxylate
CID 19170323
(2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate
CID 3649929
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
2-oxochromene-3-carboxylic acid
CID 161011590
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate
CID 8611372
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate
CID 19181569
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3949815
[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate
CID 89262729
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
(4-methoxyphenyl) 1-benzofuran-2-carboxylate
CID 659898

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate (CID 19189304) is [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate is O=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate?
The InChIKey is PRBBSSVKGHBXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13NO6/c26-21-17-6-2-3-7-18(17)22(27)25(21)15-9-11-16(12-10-15)30-23(28)19-13-14-5-1-4-8-20(14)31-24(19)29/h1-13H.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate?
[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate has a molecular weight of 411.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 19189304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).