ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate

C16H20ClNO4 — CID 142016044

IUPACethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N/C(=C/C=O)COC
InChIInChI=1S/C16H20ClNO4/c1-3-22-16(20)15(18-14(8-9-19)11-21-2)10-12-4-6-13(17)7-5-12/h4-9,15,18H,3,10-11H2,1-2H3/b14-8+
InChIKeyFHQUQZCOHDIMNG-RIYZIHGNSA-N
MW325.79 g/mol
LogP2.13
Rot. Bonds9

About ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate

ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate (PubChem CID 142016044) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate
PubChem CID142016044
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Nameethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N/C(=C/C=O)COC
InChIInChI=1S/C16H20ClNO4/c1-3-22-16(20)15(18-14(8-9-19)11-21-2)10-12-4-6-13(17)7-5-12/h4-9,15,18H,3,10-11H2,1-2H3/b14-8+
InChIKeyFHQUQZCOHDIMNG-RIYZIHGNSA-N
XLogP2.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

p-Cl-Amlodipine
CID 12112308
3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one
CID 53323011
3-[(4-Chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977281
ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 26165761
Phenylalanine, N-(3-ethoxy-1-methyl-3-oxo-1-propenyl)-
CID 6440802
ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate
CID 59487400
Ethyl 3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate
CID 72305489
ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate
CID 140553611
3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 121499162
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 139267746
tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate
CID 101194895
3-[(4-Chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977286

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate (CID 142016044) is ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1)N/C(=C/C=O)COC.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate?
The InChIKey is FHQUQZCOHDIMNG-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-3-22-16(20)15(18-14(8-9-19)11-21-2)10-12-4-6-13(17)7-5-12/h4-9,15,18H,3,10-11H2,1-2H3/b14-8+.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate?
ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate has a molecular weight of 325.79 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate is sourced from PubChem (CID 142016044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).