ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate

C19H24ClNO4 — CID 54195153

IUPACethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate
SMILESCCCC(=O)C(/C=N/c1cccc(C(=O)OCC)c1Cl)C(=O)CCC
InChIInChI=1S/C19H24ClNO4/c1-4-8-16(22)14(17(23)9-5-2)12-21-15-11-7-10-13(18(15)20)19(24)25-6-3/h7,10-12,14H,4-6,8-9H2,1-3H3/b21-12+
InChIKeyPLGSFSKCBWQNMK-CIAFOILYSA-N
MW365.86 g/mol
LogP4.57
Rot. Bonds10

About ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate

ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate (PubChem CID 54195153) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate
PubChem CID54195153
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Nameethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate
SMILESCCCC(=O)C(/C=N/c1cccc(C(=O)OCC)c1Cl)C(=O)CCC
InChIInChI=1S/C19H24ClNO4/c1-4-8-16(22)14(17(23)9-5-2)12-21-15-11-7-10-13(18(15)20)19(24)25-6-3/h7,10-12,14H,4-6,8-9H2,1-3H3/b21-12+
InChIKeyPLGSFSKCBWQNMK-CIAFOILYSA-N
XLogP4.57
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.57
H-Bond Donors ≤ 50
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

diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate
CID 54010189
ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate
CID 54247660
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
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 4-chloro-1-benzothiophene-5-carboxylate
CID 23511308
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
CID 54419594
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate?
The IUPAC name of ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate (CID 54195153) is ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate is CCCC(=O)C(/C=N/c1cccc(C(=O)OCC)c1Cl)C(=O)CCC.
What is the InChIKey of ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate?
The InChIKey is PLGSFSKCBWQNMK-CIAFOILYSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-4-8-16(22)14(17(23)9-5-2)12-21-15-11-7-10-13(18(15)20)19(24)25-6-3/h7,10-12,14H,4-6,8-9H2,1-3H3/b21-12+.
What are the key properties of ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate?
ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate has a molecular weight of 365.86 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate is sourced from PubChem (CID 54195153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).