ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate

C26H22O4 — CID 6540219

IUPACethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIInChI=1S/C26H22O4/c1-4-29-26(28)20-12-10-19(11-13-20)24-16(2)14-22-25(17(24)3)21(15-23(27)30-22)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3
InChIKeyNIEGULALXXVMPL-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.92
Rot. Bonds4

About ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate

ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate (PubChem CID 6540219) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate
PubChem CID6540219
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Nameethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIInChI=1S/C26H22O4/c1-4-29-26(28)20-12-10-19(11-13-20)24-16(2)14-22-25(17(24)3)21(15-23(27)30-22)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3
InChIKeyNIEGULALXXVMPL-UHFFFAOYSA-N
XLogP5.92
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Cra 13
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Cp-195543
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate?
The IUPAC name of ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate (CID 6540219) is ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate.
What is the SMILES notation for ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate?
The canonical SMILES for ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate is CCOC(=O)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1.
What is the InChIKey of ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate?
The InChIKey is NIEGULALXXVMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-4-29-26(28)20-12-10-19(11-13-20)24-16(2)14-22-25(17(24)3)21(15-23(27)30-22)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3.
What are the key properties of ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate?
ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate has a molecular weight of 398.46 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate is sourced from PubChem (CID 6540219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).