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

C11H13ClO4 — CID 54184190

IUPAC5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
SMILESCOc1cc(OC(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H13ClO4/c1-6(2)16-10-5-9(15-3)7(11(13)14)4-8(10)12/h4-6H,1-3H3,(H,13,14)
InChIKeyPDYCUWFUHIXGAO-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.83
Rot. Bonds4

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

5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid (PubChem CID 54184190) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
PubChem CID54184190
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
SMILESCOc1cc(OC(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H13ClO4/c1-6(2)16-10-5-9(15-3)7(11(13)14)4-8(10)12/h4-6H,1-3H3,(H,13,14)
InChIKeyPDYCUWFUHIXGAO-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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Related Compounds

1,5-dichloro-2-methoxy-4-propan-2-yloxybenzene
CID 153108822
5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442
2-chloro-5-iodo-4-propan-2-yloxybenzoic acid
CID 58801717
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
CID 10517227
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
5-chlorosulfonyl-2,4-dimethoxybenzoic acid
CID 16771362
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid (CID 54184190) is 5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid is COc1cc(OC(C)C)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid?
The InChIKey is PDYCUWFUHIXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6(2)16-10-5-9(15-3)7(11(13)14)4-8(10)12/h4-6H,1-3H3,(H,13,14).
What are the key properties of 5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid?
5-chloro-2-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 5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 54184190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).