4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid

C12H14ClNO4 — CID 61379027

IUPAC4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1cc(Cl)ccc1C(=O)O)C(=O)N(C)C
InChIInChI=1S/C12H14ClNO4/c1-7(11(15)14(2)3)18-10-6-8(13)4-5-9(10)12(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyBLELBHPTUBPVMZ-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.89
Rot. Bonds4

About 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid

4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 61379027) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID61379027
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1cc(Cl)ccc1C(=O)O)C(=O)N(C)C
InChIInChI=1S/C12H14ClNO4/c1-7(11(15)14(2)3)18-10-6-8(13)4-5-9(10)12(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyBLELBHPTUBPVMZ-UHFFFAOYSA-N
XLogP1.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 62303980
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2-but-3-yn-2-yloxy-4-chlorobenzoic acid
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2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid
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2-(2-acetyl-5-fluorophenoxy)-N,N-dimethylpropanamide
CID 55148420
2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107076929
4-chloro-2-methylsulfonyloxybenzoic acid
CID 18977944
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
2-[2-chloro-4-[(1R)-1-hydroxyethyl]phenoxy]-N,N-dimethylpropanamide
CID 113389923
4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43379835
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
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2-(2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 61379027) is 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid is CC(Oc1cc(Cl)ccc1C(=O)O)C(=O)N(C)C.
What is the InChIKey of 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is BLELBHPTUBPVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(11(15)14(2)3)18-10-6-8(13)4-5-9(10)12(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 61379027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).