(E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid

C18H17FO3 — CID 122698638

IUPAC(E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid
SMILESCOc1cccc(C(/C=C(\C)C(=O)O)c2cccc(F)c2)c1
InChIInChI=1S/C18H17FO3/c1-12(18(20)21)9-17(13-5-3-7-15(19)10-13)14-6-4-8-16(11-14)22-2/h3-11,17H,1-2H3,(H,20,21)/b12-9+
InChIKeyWJSNZVQKXYHPOL-FMIVXFBMSA-N
MW300.33 g/mol
LogP4.00
Rot. Bonds5

About (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid

(E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid (PubChem CID 122698638) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid
PubChem CID122698638
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name(E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid
SMILESCOc1cccc(C(/C=C(\C)C(=O)O)c2cccc(F)c2)c1
InChIInChI=1S/C18H17FO3/c1-12(18(20)21)9-17(13-5-3-7-15(19)10-13)14-6-4-8-16(11-14)22-2/h3-11,17H,1-2H3,(H,20,21)/b12-9+
InChIKeyWJSNZVQKXYHPOL-FMIVXFBMSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
[bromo-(3-fluorophenyl)methyl] acetate
CID 174595381
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CID 79431080
3-fluoro-2-(3-methoxyphenyl)butanoic acid
CID 105465777
2-chloro-2-(3-methoxyphenyl)acetyl chloride
CID 14169390
3-fluoro-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 105465807
3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
CID 132516605
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3-methoxybenzene
CID 63016090
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
(S)-(3-fluorophenyl)-(4-methoxyphenyl)methanol
CID 7154378
(3-fluoro-5-methylphenyl)-(3-methoxyphenyl)methanol
CID 79689828
2-amino-3-fluoro-3-(3-methoxyphenyl)propanoic acid
CID 105466535

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid (CID 122698638) is (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid is COc1cccc(C(/C=C(\C)C(=O)O)c2cccc(F)c2)c1.
What is the InChIKey of (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid?
The InChIKey is WJSNZVQKXYHPOL-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H17FO3/c1-12(18(20)21)9-17(13-5-3-7-15(19)10-13)14-6-4-8-16(11-14)22-2/h3-11,17H,1-2H3,(H,20,21)/b12-9+.
What are the key properties of (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid?
(E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid has a molecular weight of 300.33 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 122698638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).