3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid

C20H18Cl3NO5 — CID 21494930

IUPAC3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid
SMILESCC(CCl)(CCl)C(=O)C(Cl)(Oc1cccc(C(=O)O)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H18Cl3NO5/c1-19(11-21,12-22)17(27)20(23,18(28)24-14-7-3-2-4-8-14)29-15-9-5-6-13(10-15)16(25)26/h2-10H,11-12H2,1H3,(H,24,28)(H,25,26)
InChIKeyJRJRMKCTIAEGFS-UHFFFAOYSA-N
MW458.73 g/mol
LogP4.39
Rot. Bonds9

About 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid

3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid (PubChem CID 21494930) has the molecular formula C20H18Cl3NO5 and a molecular weight of 458.73 g/mol. Its IUPAC name is 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid
PubChem CID21494930
Molecular FormulaC20H18Cl3NO5
Molecular Weight458.73 g/mol
Exact Mass457.03
IUPAC Name3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid
SMILESCC(CCl)(CCl)C(=O)C(Cl)(Oc1cccc(C(=O)O)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H18Cl3NO5/c1-19(11-21,12-22)17(27)20(23,18(28)24-14-7-3-2-4-8-14)29-15-9-5-6-13(10-15)16(25)26/h2-10H,11-12H2,1H3,(H,24,28)(H,25,26)
InChIKeyJRJRMKCTIAEGFS-UHFFFAOYSA-N
XLogP4.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.73
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid with MolForge

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Related Compounds

3-chloro-2-methyl-2-phenoxy-N-phenylpropanamide
CID 70262105
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
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3-chloro-2,2-dimethyl-N-(3-phenoxyphenyl)propanamide
CID 63680730
4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid
CID 21436954
3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686917
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
4-[[2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetyl]amino]benzoic acid
CID 18870384
3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid
CID 137444763
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethyl-1-N,3-N,5-N,7-N,9-N,11-N,13-N,15-N,17-N,19-N,21-N,23-N,25-N,27-N,29-N-pentadecakis-phenyltriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxamide
CID 88975553
3-methoxy-2,2-dimethyl-N-phenylpropanamide
CID 70245295
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225

Frequently Asked Questions

What is the IUPAC name of 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid?
The IUPAC name of 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid (CID 21494930) is 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid is CC(CCl)(CCl)C(=O)C(Cl)(Oc1cccc(C(=O)O)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid?
The InChIKey is JRJRMKCTIAEGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3NO5/c1-19(11-21,12-22)17(27)20(23,18(28)24-14-7-3-2-4-8-14)29-15-9-5-6-13(10-15)16(25)26/h2-10H,11-12H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid?
3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid has a molecular weight of 458.73 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-anilino-2,5-dichloro-4-(chloromethyl)-4-methyl-1,3-dioxopentan-2-yl]oxybenzoic acid is sourced from PubChem (CID 21494930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).