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

C10H11ClO3 — CID 22597728

IUPAC3-chloro-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H11ClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)
InChIKeyQXSPLPLQLJAPSM-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.83
Rot. Bonds3

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

3-chloro-4-propan-2-yloxybenzoic acid (PubChem CID 22597728) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is 3-chloro-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-propan-2-yloxybenzoic acid
PubChem CID22597728
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name3-chloro-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H11ClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)
InChIKeyQXSPLPLQLJAPSM-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82292335
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366
ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate
CID 143135030
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
3-chloro-N'-hydroxy-4-propan-2-yloxybenzenecarboximidamide
CID 59556565
3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
CID 71193897
(3-chloro-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82052946
3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one
CID 82052934
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
2-amino-2-(3-chloro-4-propan-2-yloxyphenyl)acetic acid
CID 82478288

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-chloro-4-propan-2-yloxybenzoic acid (CID 22597728) is 3-chloro-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-chloro-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-chloro-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-propan-2-yloxybenzoic acid?
The InChIKey is QXSPLPLQLJAPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13).
What are the key properties of 3-chloro-4-propan-2-yloxybenzoic acid?
3-chloro-4-propan-2-yloxybenzoic acid has a molecular weight of 214.65 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 22597728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).