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

C18H17FO3 — CID 82543563

IUPACmethyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C18H17FO3/c1-12(10-18(20)22-3)14-6-9-17(19)16(11-14)13-4-7-15(21-2)8-5-13/h4-11H,1-3H3/b12-10+
InChIKeyHCTZONFJPRHSNO-ZRDIBKRKSA-N
MW300.33 g/mol
LogP4.08
Rot. Bonds4

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

methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate (PubChem CID 82543563) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
PubChem CID82543563
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Namemethyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C18H17FO3/c1-12(10-18(20)22-3)14-6-9-17(19)16(11-14)13-4-7-15(21-2)8-5-13/h4-11H,1-3H3/b12-10+
InChIKeyHCTZONFJPRHSNO-ZRDIBKRKSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)but-2-enoate
CID 11074539
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
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
6-(2-fluoro-5-methoxyphenyl)naphthalene-2-carboxylic acid
CID 172868745
methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate
CID 140650512
4-fluoro-3-(4-methoxyphenyl)benzaldehyde
CID 39231865
methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
CID 82543705
methyl (E)-3-[4-(4-methoxyphenyl)phenyl]pent-2-enoate
CID 82543564
(E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid
CID 110447121

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate (CID 82543563) is methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(F)c(-c2ccc(OC)cc2)c1.
What is the InChIKey of methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate?
The InChIKey is HCTZONFJPRHSNO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H17FO3/c1-12(10-18(20)22-3)14-6-9-17(19)16(11-14)13-4-7-15(21-2)8-5-13/h4-11H,1-3H3/b12-10+.
What are the key properties of methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate?
methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate has a molecular weight of 300.33 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate is sourced from PubChem (CID 82543563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).