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

C22H26O7 — CID 70789310

IUPAC(E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C)C(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C22H26O7/c1-13(8-14-9-18(26-4)20(28-6)11-16(14)24-2)22(23)15-10-19(27-5)21(29-7)12-17(15)25-3/h8-12H,1-7H3/b13-8+
InChIKeyXOPVDBKBFFOHQR-MDWZMJQESA-N
MW402.44 g/mol
LogP4.02
Rot. Bonds9

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

(E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 70789310) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID70789310
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C)C(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C22H26O7/c1-13(8-14-9-18(26-4)20(28-6)11-16(14)24-2)22(23)15-10-19(27-5)21(29-7)12-17(15)25-3/h8-12H,1-7H3/b13-8+
InChIKeyXOPVDBKBFFOHQR-MDWZMJQESA-N
XLogP4.02
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 70789310) is (E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1/C=C(\C)C(=O)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of (E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XOPVDBKBFFOHQR-MDWZMJQESA-N. The full InChI is InChI=1S/C22H26O7/c1-13(8-14-9-18(26-4)20(28-6)11-16(14)24-2)22(23)15-10-19(27-5)21(29-7)12-17(15)25-3/h8-12H,1-7H3/b13-8+.
What are the key properties of (E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 402.44 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70789310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).