2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid

C17H15FO4 — CID 123991557

IUPAC2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid
SMILESCC=C(C(=O)O)c1ccccc1COc1cc(O)cc(F)c1
InChIInChI=1S/C17H15FO4/c1-2-15(17(20)21)16-6-4-3-5-11(16)10-22-14-8-12(18)7-13(19)9-14/h2-9,19H,10H2,1H3,(H,20,21)
InChIKeyMMFCQYIWKSVKHE-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.60
Rot. Bonds5

About 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid

2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid (PubChem CID 123991557) has the molecular formula C17H15FO4 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid
PubChem CID123991557
Molecular FormulaC17H15FO4
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Name2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid
SMILESCC=C(C(=O)O)c1ccccc1COc1cc(O)cc(F)c1
InChIInChI=1S/C17H15FO4/c1-2-15(17(20)21)16-6-4-3-5-11(16)10-22-14-8-12(18)7-13(19)9-14/h2-9,19H,10H2,1H3,(H,20,21)
InChIKeyMMFCQYIWKSVKHE-UHFFFAOYSA-N
XLogP3.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69303373
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69304191
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123619598

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid?
The IUPAC name of 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid (CID 123991557) is 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid.
What is the SMILES notation for 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid?
The canonical SMILES for 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid is CC=C(C(=O)O)c1ccccc1COc1cc(O)cc(F)c1.
What is the InChIKey of 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid?
The InChIKey is MMFCQYIWKSVKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO4/c1-2-15(17(20)21)16-6-4-3-5-11(16)10-22-14-8-12(18)7-13(19)9-14/h2-9,19H,10H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid?
2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid has a molecular weight of 302.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid is sourced from PubChem (CID 123991557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).