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

C25H26O6 — CID 71653327

IUPAC[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate
SMILESCCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C25H26O6/c1-6-23(27)30-22-15-16(8-11-21(22)29-5)7-10-19(26)17-9-12-20(28-4)18-13-14-25(2,3)31-24(17)18/h7-15H,6H2,1-5H3/b10-7+
InChIKeyJKMJFGQQRJLHTQ-JXMROGBWSA-N
MW422.48 g/mol
LogP5.10
Rot. Bonds7

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

[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate (PubChem CID 71653327) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate
PubChem CID71653327
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate
SMILESCCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C25H26O6/c1-6-23(27)30-22-15-16(8-11-21(22)29-5)7-10-19(26)17-9-12-20(28-4)18-13-14-25(2,3)31-24(17)18/h7-15H,6H2,1-5H3/b10-7+
InChIKeyJKMJFGQQRJLHTQ-JXMROGBWSA-N
XLogP5.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.10
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] propanoate?
The IUPAC name of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate (CID 71653327) is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate?
The canonical SMILES for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate is CCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC.
What is the InChIKey of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate?
The InChIKey is JKMJFGQQRJLHTQ-JXMROGBWSA-N. The full InChI is InChI=1S/C25H26O6/c1-6-23(27)30-22-15-16(8-11-21(22)29-5)7-10-19(26)17-9-12-20(28-4)18-13-14-25(2,3)31-24(17)18/h7-15H,6H2,1-5H3/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] propanoate?
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate has a molecular weight of 422.48 g/mol, XLogP of 5.10, 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] propanoate is sourced from PubChem (CID 71653327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).