2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid

C20H19ClO4 — CID 91497959

IUPAC2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid
SMILESC=CCc1cc(O)cc(CC=C)c1OC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO4/c1-3-5-14-11-17(22)12-15(6-4-2)18(14)25-19(20(23)24)13-7-9-16(21)10-8-13/h3-4,7-12,19,22H,1-2,5-6H2,(H,23,24)
InChIKeyBLDGLNANWBQIMY-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.71
Rot. Bonds8

About 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid

2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid (PubChem CID 91497959) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid
PubChem CID91497959
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid
SMILESC=CCc1cc(O)cc(CC=C)c1OC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO4/c1-3-5-14-11-17(22)12-15(6-4-2)18(14)25-19(20(23)24)13-7-9-16(21)10-8-13/h3-4,7-12,19,22H,1-2,5-6H2,(H,23,24)
InChIKeyBLDGLNANWBQIMY-UHFFFAOYSA-N
XLogP4.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid (CID 91497959) is 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid is C=CCc1cc(O)cc(CC=C)c1OC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid?
The InChIKey is BLDGLNANWBQIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-3-5-14-11-17(22)12-15(6-4-2)18(14)25-19(20(23)24)13-7-9-16(21)10-8-13/h3-4,7-12,19,22H,1-2,5-6H2,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid?
2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid has a molecular weight of 358.82 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid is sourced from PubChem (CID 91497959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).