(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H15NO7 — CID 8926473

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](C(=O)OCc1cc(=O)oc2cc(O)ccc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H15NO7/c1-11(22-19(25)15-4-2-3-5-16(15)20(22)26)21(27)28-10-12-8-18(24)29-17-9-13(23)6-7-14(12)17/h2-9,11,23H,10H2,1H3/t11-/m1/s1
InChIKeyMDEMGUFYYPITDZ-LLVKDONJSA-N
MW393.35 g/mol
LogP2.23
Rot. Bonds4

About (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926473) has the molecular formula C21H15NO7 and a molecular weight of 393.35 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926473
Molecular FormulaC21H15NO7
Molecular Weight393.35 g/mol
Exact Mass393.08
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](C(=O)OCc1cc(=O)oc2cc(O)ccc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H15NO7/c1-11(22-19(25)15-4-2-3-5-16(15)20(22)26)21(27)28-10-12-8-18(24)29-17-9-13(23)6-7-14(12)17/h2-9,11,23H,10H2,1H3/t11-/m1/s1
InChIKeyMDEMGUFYYPITDZ-LLVKDONJSA-N
XLogP2.23
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926558
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 35834431
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926182
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816717
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
naphthalen-1-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597031
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3361942

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926473) is (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](C(=O)OCc1cc(=O)oc2cc(O)ccc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is MDEMGUFYYPITDZ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H15NO7/c1-11(22-19(25)15-4-2-3-5-16(15)20(22)26)21(27)28-10-12-8-18(24)29-17-9-13(23)6-7-14(12)17/h2-9,11,23H,10H2,1H3/t11-/m1/s1.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 393.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).