ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate

C21H18O8 — CID 19181559

IUPACethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2oc1=O
InChIInChI=1S/C21H18O8/c1-4-27-20(23)15-9-12-5-7-14(11-17(12)29-21(15)24)28-19(22)13-6-8-16(25-2)18(10-13)26-3/h5-11H,4H2,1-3H3
InChIKeySOUYMABPABHQEE-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.21
Rot. Bonds6

About ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate

ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate (PubChem CID 19181559) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
PubChem CID19181559
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Nameethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2oc1=O
InChIInChI=1S/C21H18O8/c1-4-27-20(23)15-9-12-5-7-14(11-17(12)29-21(15)24)28-19(22)13-6-8-16(25-2)18(10-13)26-3/h5-11H,4H2,1-3H3
InChIKeySOUYMABPABHQEE-UHFFFAOYSA-N
XLogP3.21
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
CID 19181570
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19180093
(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
CID 19185849
2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
ethyl 7-[(2,6-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylate
CID 19204595

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate (CID 19181559) is ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2oc1=O.
What is the InChIKey of ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate?
The InChIKey is SOUYMABPABHQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8/c1-4-27-20(23)15-9-12-5-7-14(11-17(12)29-21(15)24)28-19(22)13-6-8-16(25-2)18(10-13)26-3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate?
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19181559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).