2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid

C15H15Cl2NO5 — CID 54528105

IUPAC2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid
SMILESCCCOC(=O)C(/C=N/c1ccc(Cl)c(C(=O)O)c1Cl)C(C)=O
InChIInChI=1S/C15H15Cl2NO5/c1-3-6-23-15(22)9(8(2)19)7-18-11-5-4-10(16)12(13(11)17)14(20)21/h4-5,7,9H,3,6H2,1-2H3,(H,20,21)/b18-7+
InChIKeyYUNYQUWPXNVUJA-CNHKJKLMSA-N
MW360.19 g/mol
LogP3.55
Rot. Bonds7

About 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid

2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid (PubChem CID 54528105) has the molecular formula C15H15Cl2NO5 and a molecular weight of 360.19 g/mol. Its IUPAC name is 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid
PubChem CID54528105
Molecular FormulaC15H15Cl2NO5
Molecular Weight360.19 g/mol
Exact Mass359.03
IUPAC Name2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid
SMILESCCCOC(=O)C(/C=N/c1ccc(Cl)c(C(=O)O)c1Cl)C(C)=O
InChIInChI=1S/C15H15Cl2NO5/c1-3-6-23-15(22)9(8(2)19)7-18-11-5-4-10(16)12(13(11)17)14(20)21/h4-5,7,9H,3,6H2,1-2H3,(H,20,21)/b18-7+
InChIKeyYUNYQUWPXNVUJA-CNHKJKLMSA-N
XLogP3.55
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid
CID 54037457
propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate
CID 54000844
propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate
CID 173452090
propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate
CID 173451854
diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate
CID 54010189
methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate
CID 54451890
propyl 2-chloro-6-fluorobenzoate
CID 43389524
diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate
CID 91185825
ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate
CID 54195153
diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate
CID 91569360
4-chloro-2-(propoxymethylideneamino)benzoic acid
CID 142633892
propyl 2,5-dichlorobenzoate
CID 43389536

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid?
The IUPAC name of 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid (CID 54528105) is 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid?
The canonical SMILES for 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid is CCCOC(=O)C(/C=N/c1ccc(Cl)c(C(=O)O)c1Cl)C(C)=O.
What is the InChIKey of 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid?
The InChIKey is YUNYQUWPXNVUJA-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H15Cl2NO5/c1-3-6-23-15(22)9(8(2)19)7-18-11-5-4-10(16)12(13(11)17)14(20)21/h4-5,7,9H,3,6H2,1-2H3,(H,20,21)/b18-7+.
What are the key properties of 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid?
2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid has a molecular weight of 360.19 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid is sourced from PubChem (CID 54528105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).