3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid

C18H15FO4 — CID 110447244

IUPAC3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H15FO4/c1-11(8-17(20)23-2)12-6-7-16(19)15(10-12)13-4-3-5-14(9-13)18(21)22/h3-10H,1-2H3,(H,21,22)/b11-8+
InChIKeyPMANTXCKKJBQIG-DHZHZOJOSA-N
MW314.31 g/mol
LogP3.77
Rot. Bonds4

About 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid

3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid (PubChem CID 110447244) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
PubChem CID110447244
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H15FO4/c1-11(8-17(20)23-2)12-6-7-16(19)15(10-12)13-4-3-5-14(9-13)18(21)22/h3-10H,1-2H3,(H,21,22)/b11-8+
InChIKeyPMANTXCKKJBQIG-DHZHZOJOSA-N
XLogP3.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 82543496
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
CID 82543597
methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
CID 82543563
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553
4-fluoro-3-(3-methylphenyl)benzoic acid
CID 52984086
4-fluoro-3-(3-fluorophenyl)benzoic acid
CID 46312321
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
methyl (E)-3-phenylbut-2-enoate
CID 5354835
4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid
CID 175665590
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
methyl 3-(2-fluoro-5-methylphenyl)benzoate
CID 75488323

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid (CID 110447244) is 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid is COC(=O)/C=C(\C)c1ccc(F)c(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid?
The InChIKey is PMANTXCKKJBQIG-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15FO4/c1-11(8-17(20)23-2)12-6-7-16(19)15(10-12)13-4-3-5-14(9-13)18(21)22/h3-10H,1-2H3,(H,21,22)/b11-8+.
What are the key properties of 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid?
3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid has a molecular weight of 314.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 110447244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).