3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid

C15H18ClNO4 — CID 60651738

IUPAC3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid
SMILESC=C(C)CN(CC)C(=O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H18ClNO4/c1-4-17(8-10(2)3)14(18)9-21-13-6-5-11(15(19)20)7-12(13)16/h5-7H,2,4,8-9H2,1,3H3,(H,19,20)
InChIKeyUUZZODLHUMSKOK-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.84
Rot. Bonds7

About 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid

3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 60651738) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid
PubChem CID60651738
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid
SMILESC=C(C)CN(CC)C(=O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H18ClNO4/c1-4-17(8-10(2)3)14(18)9-21-13-6-5-11(15(19)20)7-12(13)16/h5-7H,2,4,8-9H2,1,3H3,(H,19,20)
InChIKeyUUZZODLHUMSKOK-UHFFFAOYSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78762100
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55315903
2-(4-chloro-2-nitrophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78764848
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55316186
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
2-(2-acetylphenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 112781553
2-(2,4-dichlorophenoxy)-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79387659
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 55310428
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
N-ethyl-2-(4-methylphenoxy)-N-(2-methylprop-2-enyl)acetamide
CID 78762140
2-[carboxymethyl-[2-(2,4-dichlorophenoxy)acetyl]amino]acetic acid
CID 63645389

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid (CID 60651738) is 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid is C=C(C)CN(CC)C(=O)COc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is UUZZODLHUMSKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-4-17(8-10(2)3)14(18)9-21-13-6-5-11(15(19)20)7-12(13)16/h5-7H,2,4,8-9H2,1,3H3,(H,19,20).
What are the key properties of 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid?
3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 311.76 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 60651738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).