3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid

C18H18O4 — CID 118471959

IUPAC3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid
SMILESC=C(C(=O)O)C(CO)COc1ccccc1-c1ccccc1
InChIInChI=1S/C18H18O4/c1-13(18(20)21)15(11-19)12-22-17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10,15,19H,1,11-12H2,(H,20,21)
InChIKeyPTLUNFVKYQKRJG-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.98
Rot. Bonds7

About 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid

3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid (PubChem CID 118471959) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid
PubChem CID118471959
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid
SMILESC=C(C(=O)O)C(CO)COc1ccccc1-c1ccccc1
InChIInChI=1S/C18H18O4/c1-13(18(20)21)15(11-19)12-22-17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10,15,19H,1,11-12H2,(H,20,21)
InChIKeyPTLUNFVKYQKRJG-UHFFFAOYSA-N
XLogP2.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.98
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

4-(hydroxymethyl)-5-(2-phenylphenoxy)pent-2-enoic acid
CID 118471960
1-(2,2-difluoroethoxy)-2-phenylbenzene
CID 19593759
(2R)-1-chloro-3-(2-phenylphenoxy)propan-2-ol
CID 124571669
[(2R)-2-hydroxy-3-(2-phenylphenoxy)propyl] prop-2-enoate
CID 129405839
bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate
CID 142703345
1-(2-methylprop-2-enoxy)-2-phenylbenzene
CID 70267118
1-[(2S)-2-methylbutoxy]-2-phenylbenzene
CID 57221058
3-(2-phenylphenoxy)-2-(propylamino)propan-1-ol
CID 64802633
3-methyl-N'-[2-(2-phenylphenoxy)acetyl]butanehydrazide
CID 9470420
N'-acetyl-2-(2-phenylphenoxy)acetohydrazide
CID 922584
ethyl-[4-[2-(2-methylpropoxy)phenyl]phenyl]carbamic acid
CID 69347425
2-(2-methylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 5089372

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid?
The IUPAC name of 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid (CID 118471959) is 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid?
The canonical SMILES for 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid is C=C(C(=O)O)C(CO)COc1ccccc1-c1ccccc1.
What is the InChIKey of 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid?
The InChIKey is PTLUNFVKYQKRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13(18(20)21)15(11-19)12-22-17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10,15,19H,1,11-12H2,(H,20,21).
What are the key properties of 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid?
3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid is sourced from PubChem (CID 118471959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).