[(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate

C24H22O6 — CID 1008477

IUPAC[(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate
SMILESCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1/C=C/C(=O)C(C)(C)OC(C)=O
InChIInChI=1S/C24H22O6/c1-15(25)30-24(2,3)22(27)13-11-18-20(28-4)12-10-17-19(26)14-21(29-23(17)18)16-8-6-5-7-9-16/h5-14H,1-4H3/b13-11+
InChIKeyRPYPMLGMWQFPIV-ACCUITESSA-N
MW406.43 g/mol
LogP4.39
Rot. Bonds6

About [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate

[(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate (PubChem CID 1008477) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate
PubChem CID1008477
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name[(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate
SMILESCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1/C=C/C(=O)C(C)(C)OC(C)=O
InChIInChI=1S/C24H22O6/c1-15(25)30-24(2,3)22(27)13-11-18-20(28-4)12-10-17-19(26)14-21(29-23(17)18)16-8-6-5-7-9-16/h5-14H,1-4H3/b13-11+
InChIKeyRPYPMLGMWQFPIV-ACCUITESSA-N
XLogP4.39
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate?
The IUPAC name of [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate (CID 1008477) is [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate.
What is the SMILES notation for [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate?
The canonical SMILES for [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate is COc1ccc2c(=O)cc(-c3ccccc3)oc2c1/C=C/C(=O)C(C)(C)OC(C)=O.
What is the InChIKey of [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate?
The InChIKey is RPYPMLGMWQFPIV-ACCUITESSA-N. The full InChI is InChI=1S/C24H22O6/c1-15(25)30-24(2,3)22(27)13-11-18-20(28-4)12-10-17-19(26)14-21(29-23(17)18)16-8-6-5-7-9-16/h5-14H,1-4H3/b13-11+.
What are the key properties of [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate?
[(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate has a molecular weight of 406.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate is sourced from PubChem (CID 1008477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).