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

C25H24O6 — CID 71653330

IUPAC[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C25H24O6/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/h6-15H,1H2,2-5H3/b10-7+
InChIKeyWOBCUSSKYDJHNP-JXMROGBWSA-N
MW420.46 g/mol
LogP4.88
Rot. Bonds7

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

[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate (PubChem CID 71653330) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate
PubChem CID71653330
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C25H24O6/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/h6-15H,1H2,2-5H3/b10-7+
InChIKeyWOBCUSSKYDJHNP-JXMROGBWSA-N
XLogP4.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.88
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] prop-2-enoate?
The IUPAC name of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate (CID 71653330) is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate is C=CC(=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] prop-2-enoate?
The InChIKey is WOBCUSSKYDJHNP-JXMROGBWSA-N. The full InChI is InChI=1S/C25H24O6/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/h6-15H,1H2,2-5H3/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] prop-2-enoate?
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate has a molecular weight of 420.46 g/mol, XLogP of 4.88, 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] prop-2-enoate is sourced from PubChem (CID 71653330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).