4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate

C14H15ClO5 — CID 22605104

IUPAC4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H15ClO5/c1-2-13(17)19-7-3-4-8-20-14(18)10-5-6-12(16)11(15)9-10/h2,5-6,9,16H,1,3-4,7-8H2
InChIKeyBERHPLVNKPLKND-UHFFFAOYSA-N
MW298.72 g/mol
LogP2.71
Rot. Bonds7

About 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate

4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate (PubChem CID 22605104) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate
PubChem CID22605104
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H15ClO5/c1-2-13(17)19-7-3-4-8-20-14(18)10-5-6-12(16)11(15)9-10/h2,5-6,9,16H,1,3-4,7-8H2
InChIKeyBERHPLVNKPLKND-UHFFFAOYSA-N
XLogP2.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate (CID 22605104) is 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate is C=CC(=O)OCCCCOC(=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate?
The InChIKey is BERHPLVNKPLKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5/c1-2-13(17)19-7-3-4-8-20-14(18)10-5-6-12(16)11(15)9-10/h2,5-6,9,16H,1,3-4,7-8H2.
What are the key properties of 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate?
4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate has a molecular weight of 298.72 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 3-chloro-4-hydroxybenzoate is sourced from PubChem (CID 22605104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).