2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid

C19H20O4 — CID 139651292

IUPAC2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
SMILESCC(C)Cc1ccc(C=C(Oc2ccccc2O)C(=O)O)cc1
InChIInChI=1S/C19H20O4/c1-13(2)11-14-7-9-15(10-8-14)12-18(19(21)22)23-17-6-4-3-5-16(17)20/h3-10,12-13,20H,11H2,1-2H3,(H,21,22)
InChIKeySSFHBKJPOSHWCY-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.10
Rot. Bonds6

About 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid

2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid (PubChem CID 139651292) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
PubChem CID139651292
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
SMILESCC(C)Cc1ccc(C=C(Oc2ccccc2O)C(=O)O)cc1
InChIInChI=1S/C19H20O4/c1-13(2)11-14-7-9-15(10-8-14)12-18(19(21)22)23-17-6-4-3-5-16(17)20/h3-10,12-13,20H,11H2,1-2H3,(H,21,22)
InChIKeySSFHBKJPOSHWCY-UHFFFAOYSA-N
XLogP4.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenoxy)-3-(4-methylphenyl)prop-2-enoic acid
CID 139651263
2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
CID 139651348
2-(2-hydroxyphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 78771813
bis[2-[4-(2-methylpropyl)phenyl]phenyl] carbonate
CID 66629489
formic acid;2-methylpropylbenzene
CID 162001374
(2-hydroxyphenyl) 2-phenylacetate
CID 91699546
(2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162991307
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
2-benzylidene-3-methyl-4-phenylbutanoic acid
CID 175213600
(Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one
CID 6435724
CID 159805914
CID 159805914

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid (CID 139651292) is 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid is CC(C)Cc1ccc(C=C(Oc2ccccc2O)C(=O)O)cc1.
What is the InChIKey of 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid?
The InChIKey is SSFHBKJPOSHWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-13(2)11-14-7-9-15(10-8-14)12-18(19(21)22)23-17-6-4-3-5-16(17)20/h3-10,12-13,20H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid?
2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid has a molecular weight of 312.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 139651292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).