(E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H24O7 — CID 6145900

IUPAC(E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H24O7/c1-23-16-9-13(10-17(24-2)20(16)27-5)7-8-15(22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7-12H,1-6H3/b8-7+
InChIKeyWOJJYHZSZSSQJL-BQYQJAHWSA-N
MW388.42 g/mol
LogP3.63
Rot. Bonds9

About (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 6145900) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID6145900
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H24O7/c1-23-16-9-13(10-17(24-2)20(16)27-5)7-8-15(22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7-12H,1-6H3/b8-7+
InChIKeyWOJJYHZSZSSQJL-BQYQJAHWSA-N
XLogP3.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tangeretin
CID 68077
Diosmetin
CID 5281612
Syringic Acid
CID 10742
Glycitein
CID 5317750
Nobiletin
CID 72344
Veratric Acid
CID 7121
2,4,5-Trimethoxybenzaldehyde
CID 20525
Calycosin
CID 5280448
Eugenyl benzoate
CID 62362
3,4,5-Trimethoxybenzoic Acid
CID 8357
Tectorigenin
CID 5281811
Syringaldehyde
CID 8655

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 6145900) is (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WOJJYHZSZSSQJL-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H24O7/c1-23-16-9-13(10-17(24-2)20(16)27-5)7-8-15(22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7-12H,1-6H3/b8-7+.
What are the key properties of (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 388.42 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6145900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).