2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid

C19H18O4 — CID 139651340

IUPAC2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
SMILESC=CCOc1ccc(C=C(Oc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C19H18O4/c1-3-12-22-16-10-6-15(7-11-16)13-18(19(20)21)23-17-8-4-14(2)5-9-17/h3-11,13H,1,12H2,2H3,(H,20,21)
InChIKeyXHYGZPKTVMVZEH-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.06
Rot. Bonds7

About 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid

2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid (PubChem CID 139651340) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
PubChem CID139651340
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
SMILESC=CCOc1ccc(C=C(Oc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C19H18O4/c1-3-12-22-16-10-6-15(7-11-16)13-18(19(20)21)23-17-8-4-14(2)5-9-17/h3-11,13H,1,12H2,2H3,(H,20,21)
InChIKeyXHYGZPKTVMVZEH-UHFFFAOYSA-N
XLogP4.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid (CID 139651340) is 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid is C=CCOc1ccc(C=C(Oc2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
The InChIKey is XHYGZPKTVMVZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-12-22-16-10-6-15(7-11-16)13-18(19(20)21)23-17-8-4-14(2)5-9-17/h3-11,13H,1,12H2,2H3,(H,20,21).
What are the key properties of 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid has a molecular weight of 310.35 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 139651340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).