3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

C25H30O4 — CID 54350459

IUPAC3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(C(=O)C=Cc2ccc(OCCC)c(OCCC)c2C)cc1
InChIInChI=1S/C25H30O4/c1-5-16-27-22-12-8-21(9-13-22)23(26)14-10-20-11-15-24(28-17-6-2)25(19(20)4)29-18-7-3/h5,8-15H,1,6-7,16-18H2,2-4H3
InChIKeyUFISMOUZQGNWSZ-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.03
Rot. Bonds12

About 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 54350459) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
PubChem CID54350459
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(C(=O)C=Cc2ccc(OCCC)c(OCCC)c2C)cc1
InChIInChI=1S/C25H30O4/c1-5-16-27-22-12-8-21(9-13-22)23(26)14-10-20-11-15-24(28-17-6-2)25(19(20)4)29-18-7-3/h5,8-15H,1,6-7,16-18H2,2-4H3
InChIKeyUFISMOUZQGNWSZ-UHFFFAOYSA-N
XLogP6.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
CID 18178519
(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178864
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54041643
3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54402984
(E)-3-(2,4-dimethoxy-5-prop-2-enylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178225
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54038781
2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555434
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
(E)-3-(2,6-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 10615963

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (CID 54350459) is 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(C(=O)C=Cc2ccc(OCCC)c(OCCC)c2C)cc1.
What is the InChIKey of 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The InChIKey is UFISMOUZQGNWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-5-16-27-22-12-8-21(9-13-22)23(26)14-10-20-11-15-24(28-17-6-2)25(19(20)4)29-18-7-3/h5,8-15H,1,6-7,16-18H2,2-4H3.
What are the key properties of 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 394.51 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54350459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).