(E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid

C18H17FO3 — CID 82543867

IUPAC(E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(-c2cc(F)ccc2OC)cc1
InChIInChI=1S/C18H17FO3/c1-3-12(10-18(20)21)13-4-6-14(7-5-13)16-11-15(19)8-9-17(16)22-2/h4-11H,3H2,1-2H3,(H,20,21)/b12-10+
InChIKeyLADIOEDJSGOQCS-ZRDIBKRKSA-N
MW300.33 g/mol
LogP4.38
Rot. Bonds5

About (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid

(E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid (PubChem CID 82543867) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid
PubChem CID82543867
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name(E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(-c2cc(F)ccc2OC)cc1
InChIInChI=1S/C18H17FO3/c1-3-12(10-18(20)21)13-4-6-14(7-5-13)16-11-15(19)8-9-17(16)22-2/h4-11H,3H2,1-2H3,(H,20,21)/b12-10+
InChIKeyLADIOEDJSGOQCS-ZRDIBKRKSA-N
XLogP4.38
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 ≤ 54.38
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

4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
CID 67208829
3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
CID 67208775
2-fluoro-4-(5-fluoro-2-methoxyphenyl)phenol
CID 53219462
(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
CID 82092538
4-[(E)-1-carboxybut-1-en-2-yl]benzoic acid
CID 83959454
3-chloro-5-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 53226601
5-(5-fluoro-2-methoxyphenyl)-2-methoxybenzaldehyde
CID 54910498
5-(5-fluoro-2-methoxyphenyl)-2-methylphenol
CID 53218963
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
2-ethyl-4-(5-fluoro-2-methoxyphenyl)aniline
CID 81289951
(E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid
CID 82049534

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid?
The IUPAC name of (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid (CID 82543867) is (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid is CC/C(=C\C(=O)O)c1ccc(-c2cc(F)ccc2OC)cc1.
What is the InChIKey of (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid?
The InChIKey is LADIOEDJSGOQCS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H17FO3/c1-3-12(10-18(20)21)13-4-6-14(7-5-13)16-11-15(19)8-9-17(16)22-2/h4-11H,3H2,1-2H3,(H,20,21)/b12-10+.
What are the key properties of (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid?
(E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid has a molecular weight of 300.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid is sourced from PubChem (CID 82543867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).