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

C22H22O7 — CID 8753682

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
SMILESCCc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H22O7/c1-5-13-6-7-15-14(9-21(23)29-18(15)8-13)12-28-22(24)16-10-19(26-3)20(27-4)11-17(16)25-2/h6-11H,5,12H2,1-4H3
InChIKeyNIQOUZBHAPNMKR-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.74
Rot. Bonds7

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

(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate (PubChem CID 8753682) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
PubChem CID8753682
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
SMILESCCc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H22O7/c1-5-13-6-7-15-14(9-21(23)29-18(15)8-13)12-28-22(24)16-10-19(26-3)20(27-4)11-17(16)25-2/h6-11H,5,12H2,1-4H3
InChIKeyNIQOUZBHAPNMKR-UHFFFAOYSA-N
XLogP3.74
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279510
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate
CID 9347183
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18228106
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate (CID 8753682) is (7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate is CCc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3OC)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate?
The InChIKey is NIQOUZBHAPNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-5-13-6-7-15-14(9-21(23)29-18(15)8-13)12-28-22(24)16-10-19(26-3)20(27-4)11-17(16)25-2/h6-11H,5,12H2,1-4H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate?
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate has a molecular weight of 398.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 8753682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).