2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C18H16F2O4 — CID 141327398

IUPAC2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2O4/c1-10(11-5-6-13(19)14(20)7-11)17(21)12-8-15(22-2)18(24-4)16(9-12)23-3/h5-9H,1H2,2-4H3
InChIKeyBSQINZJWCVKSBQ-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.89
Rot. Bonds6

About 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 141327398) has the molecular formula C18H16F2O4 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID141327398
Molecular FormulaC18H16F2O4
Molecular Weight334.32 g/mol
Exact Mass334.10
IUPAC Name2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2O4/c1-10(11-5-6-13(19)14(20)7-11)17(21)12-8-15(22-2)18(24-4)16(9-12)23-3/h5-9H,1H2,2-4H3
InChIKeyBSQINZJWCVKSBQ-UHFFFAOYSA-N
XLogP3.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)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

(3,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006227
2-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141327397
2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 68886270
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
(5-bromo-2-fluorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 46929742
(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
CID 110447040
1-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)prop-2-en-1-one
CID 139678151
2-(3,4-difluorophenoxy)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26216294
1-fluoro-2,5-dimethoxy-4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 73345876

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 141327398) is 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is C=C(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BSQINZJWCVKSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O4/c1-10(11-5-6-13(19)14(20)7-11)17(21)12-8-15(22-2)18(24-4)16(9-12)23-3/h5-9H,1H2,2-4H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 334.32 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 141327398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).