(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate

C21H20O8 — CID 3971708

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1ccc2c(COC(=O)c3cc(OC)c(OC)c(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C21H20O8/c1-24-14-5-6-15-13(9-19(22)29-16(15)10-14)11-28-21(23)12-7-17(25-2)20(27-4)18(8-12)26-3/h5-10H,11H2,1-4H3
InChIKeyKRIYNTWWOUCVBS-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.18
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate

(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 3971708) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
PubChem CID3971708
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1ccc2c(COC(=O)c3cc(OC)c(OC)c(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C21H20O8/c1-24-14-5-6-15-13(9-19(22)29-16(15)10-14)11-28-21(23)12-7-17(25-2)20(27-4)18(8-12)26-3/h5-10H,11H2,1-4H3
InChIKeyKRIYNTWWOUCVBS-UHFFFAOYSA-N
XLogP3.18
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654387
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4693748
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469232
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate (CID 3971708) is (7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate is COc1ccc2c(COC(=O)c3cc(OC)c(OC)c(OC)c3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is KRIYNTWWOUCVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c1-24-14-5-6-15-13(9-19(22)29-16(15)10-14)11-28-21(23)12-7-17(25-2)20(27-4)18(8-12)26-3/h5-10H,11H2,1-4H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 400.38 g/mol, XLogP of 3.18, 7 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 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3971708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).