5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid

C21H21ClO4 — CID 71626932

IUPAC5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid
SMILESCOc1c(Cl)c(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C21H21ClO4/c1-13(2)9-11-16-19(23)17(21(24)25)15(18(22)20(16)26-3)12-10-14-7-5-4-6-8-14/h4-10,12,23H,11H2,1-3H3,(H,24,25)/b12-10+
InChIKeyALWZJXFPDOJBNA-ZRDIBKRKSA-N
MW372.85 g/mol
LogP5.43
Rot. Bonds6

About 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid

5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid (PubChem CID 71626932) has the molecular formula C21H21ClO4 and a molecular weight of 372.85 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid
PubChem CID71626932
Molecular FormulaC21H21ClO4
Molecular Weight372.85 g/mol
Exact Mass372.11
IUPAC Name5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid
SMILESCOc1c(Cl)c(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C21H21ClO4/c1-13(2)9-11-16-19(23)17(21(24)25)15(18(22)20(16)26-3)12-10-14-7-5-4-6-8-14/h4-10,12,23H,11H2,1-3H3,(H,24,25)/b12-10+
InChIKeyALWZJXFPDOJBNA-ZRDIBKRKSA-N
XLogP5.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.85
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid?
The IUPAC name of 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid (CID 71626932) is 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid?
The canonical SMILES for 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid is COc1c(Cl)c(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C.
What is the InChIKey of 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid?
The InChIKey is ALWZJXFPDOJBNA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H21ClO4/c1-13(2)9-11-16-19(23)17(21(24)25)15(18(22)20(16)26-3)12-10-14-7-5-4-6-8-14/h4-10,12,23H,11H2,1-3H3,(H,24,25)/b12-10+.
What are the key properties of 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid?
5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid has a molecular weight of 372.85 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid is sourced from PubChem (CID 71626932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).