methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate

C19H19FO4 — CID 110447278

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

About methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate

methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate (PubChem CID 110447278) has the molecular formula C19H19FO4 and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
PubChem CID110447278
Molecular FormulaC19H19FO4
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC Namemethyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(OC)c(-c2ccc(OC)c(F)c2)c1
InChIInChI=1S/C19H19FO4/c1-12(9-19(21)24-4)13-5-7-17(22-2)15(10-13)14-6-8-18(23-3)16(20)11-14/h5-11H,1-4H3/b12-9+
InChIKeyXGAHTRAFZFCTGM-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'}

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Related Compounds

methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
CID 82543705
methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
CID 82543563
methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate
CID 82543689
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
CID 82543597
3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 110447244
3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid
CID 148556940
(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
CID 110447040
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate (CID 110447278) is methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(OC)c(-c2ccc(OC)c(F)c2)c1.
What is the InChIKey of methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate?
The InChIKey is XGAHTRAFZFCTGM-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19FO4/c1-12(9-19(21)24-4)13-5-7-17(22-2)15(10-13)14-6-8-18(23-3)16(20)11-14/h5-11H,1-4H3/b12-9+.
What are the key properties of methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate?
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]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-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate is sourced from PubChem (CID 110447278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).