[1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate

C14H18ClNO4 — CID 658406

IUPAC[1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)N(C)C
InChIInChI=1S/C14H18ClNO4/c1-9-7-11(15)5-6-12(9)19-8-13(17)20-10(2)14(18)16(3)4/h5-7,10H,8H2,1-4H3
InChIKeyDJIRXGKRSAVJEZ-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.05
Rot. Bonds5

About [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate

[1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 658406) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID658406
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name[1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)N(C)C
InChIInChI=1S/C14H18ClNO4/c1-9-7-11(15)5-6-12(9)19-8-13(17)20-10(2)14(18)16(3)4/h5-7,10H,8H2,1-4H3
InChIKeyDJIRXGKRSAVJEZ-UHFFFAOYSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Mecoprop
CID 7153
Mecoprop-P
CID 185588
MCPA-sodium
CID 2724048
MCPA-2-ethylhexyl
CID 93128
Mecoprop-potassium
CID 23684575
(4-Chloro-2-methylphenoxy)acetic acid isooctyl ester
CID 33540
MCPA methyl ester
CID 17089
4-Chloro-2-methylphenoxyacetic acid ethyl ester
CID 17603
MCPA-dimethylammonium
CID 62420
Mecoprop-dimethylammonium
CID 15177291
Mecoprop-P-potassium
CID 72792426
Mecoprop diolamine salt
CID 62405

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 658406) is [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)N(C)C.
What is the InChIKey of [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is DJIRXGKRSAVJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-9-7-11(15)5-6-12(9)19-8-13(17)20-10(2)14(18)16(3)4/h5-7,10H,8H2,1-4H3.
What are the key properties of [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
[1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 299.75 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 658406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).