(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate

C19H16O5 — CID 836179

IUPAC(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C19H16O5/c1-3-22-14-6-4-13(5-7-14)19(21)23-15-8-9-16-12(2)10-18(20)24-17(16)11-15/h4-11H,3H2,1-2H3
InChIKeySPHIJGWULQPTEU-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.72
Rot. Bonds4

About (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate

(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate (PubChem CID 836179) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
PubChem CID836179
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C19H16O5/c1-3-22-14-6-4-13(5-7-14)19(21)23-15-8-9-16-12(2)10-18(20)24-17(16)11-15/h4-11H,3H2,1-2H3
InChIKeySPHIJGWULQPTEU-UHFFFAOYSA-N
XLogP3.72
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
(4-ethyl-2-oxochromen-7-yl) 6-methylpyridine-3-carboxylate
CID 18149004
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate (CID 836179) is (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate?
The InChIKey is SPHIJGWULQPTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-3-22-14-6-4-13(5-7-14)19(21)23-15-8-9-16-12(2)10-18(20)24-17(16)11-15/h4-11H,3H2,1-2H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate?
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate has a molecular weight of 324.33 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate is sourced from PubChem (CID 836179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).