2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid

C12H13FO3 — CID 170477059

IUPAC2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(C=CCCO)ccc1F
InChIInChI=1S/C12H13FO3/c13-11-5-4-9(3-1-2-6-14)7-10(11)8-12(15)16/h1,3-5,7,14H,2,6,8H2,(H,15,16)
InChIKeySPTNQDUTAKSUTD-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.85
Rot. Bonds5

About 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid

2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid (PubChem CID 170477059) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
PubChem CID170477059
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(C=CCCO)ccc1F
InChIInChI=1S/C12H13FO3/c13-11-5-4-9(3-1-2-6-14)7-10(11)8-12(15)16/h1,3-5,7,14H,2,6,8H2,(H,15,16)
InChIKeySPTNQDUTAKSUTD-UHFFFAOYSA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-5-(3-hydroxyprop-1-enyl)phenyl]acetic acid
CID 169453752
2-[2-fluoro-5-[(E)-pent-1-enyl]phenyl]acetic acid
CID 78325099
2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetic acid
CID 169464007
2-[5-(4-amino-4-oxobut-1-enyl)-2-fluorophenyl]acetic acid
CID 170798417
2-fluoro-5-(4-hydroxybut-1-enyl)phenol
CID 170476152
2-fluoro-5-(4-hydroxybut-1-enyl)benzaldehyde
CID 170476436
[5-(4-bromobut-1-enyl)-2-fluorophenyl]methanol
CID 170497332
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479991
5-(4-fluoro-3-methylphenyl)pent-4-enoic acid
CID 171372503
(Z)-4-(4-chlorophenyl)but-3-en-1-ol
CID 117268088
2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476973

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid (CID 170477059) is 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid is O=C(O)Cc1cc(C=CCCO)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid?
The InChIKey is SPTNQDUTAKSUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c13-11-5-4-9(3-1-2-6-14)7-10(11)8-12(15)16/h1,3-5,7,14H,2,6,8H2,(H,15,16).
What are the key properties of 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid?
2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid has a molecular weight of 224.23 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid is sourced from PubChem (CID 170477059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).