(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C24H21NO8 — CID 41178785

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(OC)ccc34)cc2C1=O
InChIInChI=1S/C24H21NO8/c1-30-9-3-8-25-22(27)18-6-4-14(10-19(18)23(25)28)24(29)32-13-15-11-21(26)33-20-12-16(31-2)5-7-17(15)20/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyHXZGQAFZBXAHLV-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.79
Rot. Bonds8

About (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 41178785) has the molecular formula C24H21NO8 and a molecular weight of 451.43 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID41178785
Molecular FormulaC24H21NO8
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(OC)ccc34)cc2C1=O
InChIInChI=1S/C24H21NO8/c1-30-9-3-8-25-22(27)18-6-4-14(10-19(18)23(25)28)24(29)32-13-15-11-21(26)33-20-12-16(31-2)5-7-17(15)20/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyHXZGQAFZBXAHLV-UHFFFAOYSA-N
XLogP2.79
TPSA112.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
(4-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 26962004
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510751
(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3911944
(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55634608
(4-cyanophenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2687440
(7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33070032
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 41178785) is (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(OC)ccc34)cc2C1=O.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is HXZGQAFZBXAHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO8/c1-30-9-3-8-25-22(27)18-6-4-14(10-19(18)23(25)28)24(29)32-13-15-11-21(26)33-20-12-16(31-2)5-7-17(15)20/h4-7,10-12H,3,8-9,13H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 451.43 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 41178785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).