3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid

C11H13ClO4 — CID 2120279

IUPAC3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C11H13ClO4/c1-6(2)16-10-8(12)4-7(11(13)14)5-9(10)15-3/h4-6H,1-3H3,(H,13,14)
InChIKeySHWDMVBTBWPOON-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.83
Rot. Bonds4

About 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid

3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid (PubChem CID 2120279) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid
PubChem CID2120279
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C11H13ClO4/c1-6(2)16-10-8(12)4-7(11(13)14)5-9(10)15-3/h4-6H,1-3H3,(H,13,14)
InChIKeySHWDMVBTBWPOON-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid (CID 2120279) is 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid is COc1cc(C(=O)O)cc(Cl)c1OC(C)C.
What is the InChIKey of 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid?
The InChIKey is SHWDMVBTBWPOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6(2)16-10-8(12)4-7(11(13)14)5-9(10)15-3/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid?
3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid has a molecular weight of 244.67 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 2120279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).