(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C25H23NO7 — CID 3933815

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1ccc2c(COC(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)cc(=O)oc2c1
InChIInChI=1S/C25H23NO7/c1-14(2)10-20(26-23(28)18-6-4-5-7-19(18)24(26)29)25(30)32-13-15-11-22(27)33-21-12-16(31-3)8-9-17(15)21/h4-9,11-12,14,20H,10,13H2,1-3H3
InChIKeyWQLMTVGPAXDFDQ-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.56
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 3933815) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID3933815
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1ccc2c(COC(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)cc(=O)oc2c1
InChIInChI=1S/C25H23NO7/c1-14(2)10-20(26-23(28)18-6-4-5-7-19(18)24(26)29)25(30)32-13-15-11-22(27)33-21-12-16(31-3)8-9-17(15)21/h4-9,11-12,14,20H,10,13H2,1-3H3
InChIKeyWQLMTVGPAXDFDQ-UHFFFAOYSA-N
XLogP3.56
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
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

(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3361942
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3911944
(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408557
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926558
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
CID 46793705
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 3933815) is (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is COc1ccc2c(COC(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is WQLMTVGPAXDFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7/c1-14(2)10-20(26-23(28)18-6-4-5-7-19(18)24(26)29)25(30)32-13-15-11-22(27)33-21-12-16(31-3)8-9-17(15)21/h4-9,11-12,14,20H,10,13H2,1-3H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 449.46 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 3933815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).