(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate

C22H22O6 — CID 7558646

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)ccc1OC
InChIInChI=1S/C22H22O6/c1-5-26-20-10-15(6-7-18(20)25-4)22(24)27-12-16-11-21(23)28-19-9-14(3)13(2)8-17(16)19/h6-11H,5,12H2,1-4H3
InChIKeyJPINLGSWMOTVER-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.17
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate (PubChem CID 7558646) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
PubChem CID7558646
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)ccc1OC
InChIInChI=1S/C22H22O6/c1-5-26-20-10-15(6-7-18(20)25-4)22(24)27-12-16-11-21(23)28-19-9-14(3)13(2)8-17(16)19/h6-11H,5,12H2,1-4H3
InChIKeyJPINLGSWMOTVER-UHFFFAOYSA-N
XLogP4.17
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 41121739
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902820
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate (CID 7558646) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)ccc1OC.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate?
The InChIKey is JPINLGSWMOTVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-5-26-20-10-15(6-7-18(20)25-4)22(24)27-12-16-11-21(23)28-19-9-14(3)13(2)8-17(16)19/h6-11H,5,12H2,1-4H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate has a molecular weight of 382.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7558646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).