[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate

C26H28O6 — CID 71653329

IUPAC[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)C(C)C
InChIInChI=1S/C26H28O6/c1-16(2)25(28)31-23-15-17(8-11-22(23)30-6)7-10-20(27)18-9-12-21(29-5)19-13-14-26(3,4)32-24(18)19/h7-16H,1-6H3/b10-7+
InChIKeySGROLYGAIBEKCV-JXMROGBWSA-N
MW436.50 g/mol
LogP5.35
Rot. Bonds7

About [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate

[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate (PubChem CID 71653329) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate
PubChem CID71653329
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)C(C)C
InChIInChI=1S/C26H28O6/c1-16(2)25(28)31-23-15-17(8-11-22(23)30-6)7-10-20(27)18-9-12-21(29-5)19-13-14-26(3,4)32-24(18)19/h7-16H,1-6H3/b10-7+
InChIKeySGROLYGAIBEKCV-JXMROGBWSA-N
XLogP5.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate (CID 71653329) is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)C(C)C.
What is the InChIKey of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate?
The InChIKey is SGROLYGAIBEKCV-JXMROGBWSA-N. The full InChI is InChI=1S/C26H28O6/c1-16(2)25(28)31-23-15-17(8-11-22(23)30-6)7-10-20(27)18-9-12-21(29-5)19-13-14-26(3,4)32-24(18)19/h7-16H,1-6H3/b10-7+.
What are the key properties of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate?
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate has a molecular weight of 436.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 71653329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).