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

C19H20O5 — CID 5355684

IUPAC(E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C19H20O5/c1-21-16-9-6-13(11-18(16)23-3)5-8-15(20)14-7-10-17(22-2)19(12-14)24-4/h5-12H,1-4H3/b8-5+
InChIKeyNLVWDGQCMVBWDD-VMPITWQZSA-N
MW328.36 g/mol
LogP3.62
Rot. Bonds7

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

(E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 5355684) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID5355684
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C19H20O5/c1-21-16-9-6-13(11-18(16)23-3)5-8-15(20)14-7-10-17(22-2)19(12-14)24-4/h5-12H,1-4H3/b8-5+
InChIKeyNLVWDGQCMVBWDD-VMPITWQZSA-N
XLogP3.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 5355684) is (E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NLVWDGQCMVBWDD-VMPITWQZSA-N. The full InChI is InChI=1S/C19H20O5/c1-21-16-9-6-13(11-18(16)23-3)5-8-15(20)14-7-10-17(22-2)19(12-14)24-4/h5-12H,1-4H3/b8-5+.
What are the key properties of (E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 328.36 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5355684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).