1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

C26H34O4 — CID 163079799

IUPAC1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=CC(=O)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c1
InChIInChI=1S/C26H34O4/c1-25(2,3)20-15-18(16-21(24(20)30-9)26(4,5)6)22(27)12-10-17-14-19(28-7)11-13-23(17)29-8/h10-16H,1-9H3
InChIKeyGFDQEQZNQFYOPJ-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.20
Rot. Bonds6

About 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 163079799) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID163079799
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=CC(=O)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c1
InChIInChI=1S/C26H34O4/c1-25(2,3)20-15-18(16-21(24(20)30-9)26(4,5)6)22(27)12-10-17-14-19(28-7)11-13-23(17)29-8/h10-16H,1-9H3
InChIKeyGFDQEQZNQFYOPJ-UHFFFAOYSA-N
XLogP6.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 69494372
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155806632
(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-5-hydroxy-3-methoxy-4,6-dimethylphenyl] hypoiodite
CID 170079886
3-(2,5-dimethoxyphenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69215001
(E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 102597933
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 163079799) is 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C=CC(=O)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GFDQEQZNQFYOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-25(2,3)20-15-18(16-21(24(20)30-9)26(4,5)6)22(27)12-10-17-14-19(28-7)11-13-23(17)29-8/h10-16H,1-9H3.
What are the key properties of 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 410.55 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 163079799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).