2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid

C17H20ClNO4 — CID 54386252

IUPAC2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid
SMILESCC(C)C(=O)C(/C=N/c1cccc(C(=O)O)c1Cl)C(=O)C(C)C
InChIInChI=1S/C17H20ClNO4/c1-9(2)15(20)12(16(21)10(3)4)8-19-13-7-5-6-11(14(13)18)17(22)23/h5-10,12H,1-4H3,(H,22,23)/b19-8+
InChIKeyVDLNIIBSORYTQR-UFWORHAWSA-N
MW337.80 g/mol
LogP3.81
Rot. Bonds7

About 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid

2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid (PubChem CID 54386252) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid
PubChem CID54386252
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid
SMILESCC(C)C(=O)C(/C=N/c1cccc(C(=O)O)c1Cl)C(=O)C(C)C
InChIInChI=1S/C17H20ClNO4/c1-9(2)15(20)12(16(21)10(3)4)8-19-13-7-5-6-11(14(13)18)17(22)23/h5-10,12H,1-4H3,(H,22,23)/b19-8+
InChIKeyVDLNIIBSORYTQR-UFWORHAWSA-N
XLogP3.81
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate
CID 54044053
ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate
CID 54195153
(3-carboxy-2-chlorophenyl)mercury
CID 3029247
propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
CID 54419594
methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate
CID 54451890
ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
CID 54421409
1,4-dichlorobenzene;phthalic acid
CID 146444395
2-[(2,3-difluorophenyl)methylideneamino]benzoic acid
CID 23333881
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
2,3-dichloro-4-methylsulfanylbenzoic acid
CID 14745482
(2S)-2-[4-[(2,3-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017625

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid?
The IUPAC name of 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid (CID 54386252) is 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid.
What is the SMILES notation for 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid?
The canonical SMILES for 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid is CC(C)C(=O)C(/C=N/c1cccc(C(=O)O)c1Cl)C(=O)C(C)C.
What is the InChIKey of 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid?
The InChIKey is VDLNIIBSORYTQR-UFWORHAWSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-9(2)15(20)12(16(21)10(3)4)8-19-13-7-5-6-11(14(13)18)17(22)23/h5-10,12H,1-4H3,(H,22,23)/b19-8+.
What are the key properties of 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid?
2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid has a molecular weight of 337.80 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoic acid is sourced from PubChem (CID 54386252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).