methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate

C11H13ClO4 — CID 67041588

IUPACmethyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(OC(C)C)c1
InChIInChI=1S/C11H13ClO4/c1-6(2)16-9-5-7(11(14)15-3)4-8(12)10(9)13/h4-6,13H,1-3H3
InChIKeyNDAGZUHCIOWOMZ-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.62
Rot. Bonds3

About methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate

methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate (PubChem CID 67041588) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate
PubChem CID67041588
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Namemethyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(OC(C)C)c1
InChIInChI=1S/C11H13ClO4/c1-6(2)16-9-5-7(11(14)15-3)4-8(12)10(9)13/h4-6,13H,1-3H3
InChIKeyNDAGZUHCIOWOMZ-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate (CID 67041588) is methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate is COC(=O)c1cc(Cl)c(O)c(OC(C)C)c1.
What is the InChIKey of methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate?
The InChIKey is NDAGZUHCIOWOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6(2)16-9-5-7(11(14)15-3)4-8(12)10(9)13/h4-6,13H,1-3H3.
What are the key properties of methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate?
methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate has a molecular weight of 244.67 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate is sourced from PubChem (CID 67041588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).