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

C21H24O7 — CID 54466705

IUPAC1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(OC)cc(OC)c2OC)c(OC)c(OC)c1
InChIInChI=1S/C21H24O7/c1-23-14-9-13(20(27-5)18(11-14)25-3)7-8-17(22)16-10-15(24-2)12-19(26-4)21(16)28-6/h7-12H,1-6H3
InChIKeyXFJVUOKQYFJVHD-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.63
Rot. Bonds9

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

1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 54466705) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID54466705
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(OC)cc(OC)c2OC)c(OC)c(OC)c1
InChIInChI=1S/C21H24O7/c1-23-14-9-13(20(27-5)18(11-14)25-3)7-8-17(22)16-10-15(24-2)12-19(26-4)21(16)28-6/h7-12H,1-6H3
InChIKeyXFJVUOKQYFJVHD-UHFFFAOYSA-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

(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
1,2,5-trimethoxy-3-[(E)-prop-1-enyl]benzene
CID 10443032
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 146315478
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 162624464
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
(E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 53472962
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 67777793
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one (CID 54466705) is 1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2cc(OC)cc(OC)c2OC)c(OC)c(OC)c1.
What is the InChIKey of 1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XFJVUOKQYFJVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7/c1-23-14-9-13(20(27-5)18(11-14)25-3)7-8-17(22)16-10-15(24-2)12-19(26-4)21(16)28-6/h7-12H,1-6H3.
What are the key properties of 1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one?
1,3-bis(2,3,5-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 1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54466705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).