methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate

C19H19FO4 — CID 110447315

IUPACmethyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H19FO4/c1-12(9-19(21)24-4)13-5-7-16(20)15(10-13)14-6-8-17(22-2)18(11-14)23-3/h5-11H,1-4H3/b12-9+
InChIKeyMURPSTDIRSBFJY-FMIVXFBMSA-N
MW330.36 g/mol
LogP4.09
Rot. Bonds5

About methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate

methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate (PubChem CID 110447315) has the molecular formula C19H19FO4 and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
PubChem CID110447315
Molecular FormulaC19H19FO4
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC Namemethyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H19FO4/c1-12(9-19(21)24-4)13-5-7-16(20)15(10-13)14-6-8-17(22-2)18(11-14)23-3/h5-11H,1-4H3/b12-9+
InChIKeyMURPSTDIRSBFJY-FMIVXFBMSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate 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

methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
CID 82543563
3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 110447244
methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
CID 82543597
methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
CID 82543705
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553
methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate
CID 82543689
4-fluoro-3-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 53220977
1-[4-chloro-3-(3,4-dimethoxyphenyl)phenyl]ethanone
CID 82540809
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
CID 110447040
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate (CID 110447315) is methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(F)c(-c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate?
The InChIKey is MURPSTDIRSBFJY-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19FO4/c1-12(9-19(21)24-4)13-5-7-16(20)15(10-13)14-6-8-17(22-2)18(11-14)23-3/h5-11H,1-4H3/b12-9+.
What are the key properties of methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate?
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate has a molecular weight of 330.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate is sourced from PubChem (CID 110447315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).