2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid

C12H12FNO3 — CID 170798417

IUPAC2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid
SMILESNC(=O)CC=Cc1ccc(F)c(CC(=O)O)c1
InChIInChI=1S/C12H12FNO3/c13-10-5-4-8(2-1-3-11(14)15)6-9(10)7-12(16)17/h1-2,4-6H,3,7H2,(H2,14,15)(H,16,17)
InChIKeyJQBXZAAHXRKYGV-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.34
Rot. Bonds5

About 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid

2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid (PubChem CID 170798417) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid
PubChem CID170798417
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid
SMILESNC(=O)CC=Cc1ccc(F)c(CC(=O)O)c1
InChIInChI=1S/C12H12FNO3/c13-10-5-4-8(2-1-3-11(14)15)6-9(10)7-12(16)17/h1-2,4-6H,3,7H2,(H2,14,15)(H,16,17)
InChIKeyJQBXZAAHXRKYGV-UHFFFAOYSA-N
XLogP1.34
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetic acid
CID 169464007
2-[2-fluoro-5-(3-hydroxyprop-1-enyl)phenyl]acetic acid
CID 169453752
2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
CID 170477059
2-[2-fluoro-5-[(E)-pent-1-enyl]phenyl]acetic acid
CID 78325099
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enamide
CID 170798409
5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
CID 170798138
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate
CID 170796517
4-(5-amino-2-fluorophenyl)but-3-enamide
CID 170797575
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid (CID 170798417) is 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid is NC(=O)CC=Cc1ccc(F)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid?
The InChIKey is JQBXZAAHXRKYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-10-5-4-8(2-1-3-11(14)15)6-9(10)7-12(16)17/h1-2,4-6H,3,7H2,(H2,14,15)(H,16,17).
What are the key properties of 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid?
2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid has a molecular weight of 237.23 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid is sourced from PubChem (CID 170798417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).