6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

C17H18ClNO4 — CID 22306809

IUPAC6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(NC(=O)COc2ccc(Cl)cc2)C=CC=CC1C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-2-17(10-4-3-5-14(17)16(21)22)19-15(20)11-23-13-8-6-12(18)7-9-13/h3-10,14H,2,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyZBVNUSAADPAEFT-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.81
Rot. Bonds6

About 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 22306809) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID22306809
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(NC(=O)COc2ccc(Cl)cc2)C=CC=CC1C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-2-17(10-4-3-5-14(17)16(21)22)19-15(20)11-23-13-8-6-12(18)7-9-13/h3-10,14H,2,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyZBVNUSAADPAEFT-UHFFFAOYSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]acetamide
CID 115764690
N'-(2-chloroacetyl)-2-(4-chlorophenoxy)acetohydrazide
CID 2468236
N-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-chlorophenoxy)acetamide
CID 155254690
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
2-(4-chlorophenoxy)-N-[1-ethyl-2-[(1-methylcyclopropyl)methylamino]cyclopropyl]acetamide
CID 142513649
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
2-(4-chlorophenoxy)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954312
2-(4-chlorophenoxy)-N-[3-[[2-(3-methylbutan-2-yloxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137380538
2-(4-chlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086751
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]-1-ethylcyclopropyl]-2-(methylamino)acetamide
CID 137399054
N-[3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(3-methylcyclobutyl)oxyacetamide
CID 139517468

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (CID 22306809) is 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(NC(=O)COc2ccc(Cl)cc2)C=CC=CC1C(=O)O.
What is the InChIKey of 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZBVNUSAADPAEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-2-17(10-4-3-5-14(17)16(21)22)19-15(20)11-23-13-8-6-12(18)7-9-13/h3-10,14H,2,11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 335.79 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-chlorophenoxy)acetyl]amino]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 22306809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).