(E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C22H22O6 — CID 72734403

IUPAC(E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)C=C(C(=O)/C=C/c1c(OC)cc(OC)cc1OC)CO2
InChIInChI=1S/C22H22O6/c1-24-16-5-8-20-14(10-16)9-15(13-28-20)19(23)7-6-18-21(26-3)11-17(25-2)12-22(18)27-4/h5-12H,13H2,1-4H3/b7-6+
InChIKeyMYFSRDFRIRENOR-VOTSOKGWSA-N
MW382.41 g/mol
LogP3.78
Rot. Bonds7

About (E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 72734403) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID72734403
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)C=C(C(=O)/C=C/c1c(OC)cc(OC)cc1OC)CO2
InChIInChI=1S/C22H22O6/c1-24-16-5-8-20-14(10-16)9-15(13-28-20)19(23)7-6-18-21(26-3)11-17(25-2)12-22(18)27-4/h5-12H,13H2,1-4H3/b7-6+
InChIKeyMYFSRDFRIRENOR-VOTSOKGWSA-N
XLogP3.78
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.78
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)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 72734403) is (E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1ccc2c(c1)C=C(C(=O)/C=C/c1c(OC)cc(OC)cc1OC)CO2.
What is the InChIKey of (E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MYFSRDFRIRENOR-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H22O6/c1-24-16-5-8-20-14(10-16)9-15(13-28-20)19(23)7-6-18-21(26-3)11-17(25-2)12-22(18)27-4/h5-12H,13H2,1-4H3/b7-6+.
What are the key properties of (E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 382.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-methoxy-2H-chromen-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 72734403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).