bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate

C65H80N6O18 — CID 161033990

IUPACbis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate
SMILESCCOC(=O)/C=C(\NC(=O)c1ccccc1)c1ccccc1.CCOC(=O)/C=C(\NC(C)=O)c1ccccc1.CCOC(=O)/C=C(\NC(C)=O)c1ccccc1.COC(=O)/C=C(/C)NC(C)=O.COC(=O)/C=C(\C)NC(C)=O.COC(=O)C=C(C)NC(C)=O
InChIInChI=1S/C18H17NO3.2C13H15NO3.3C7H11NO3/c1-2-22-17(20)13-16(14-9-5-3-6-10-14)19-18(21)15-11-7-4-8-12-15;2*1-3-17-13(16)9-12(14-10(2)15)11-7-5-4-6-8-11;3*1-5(8-6(2)9)4-7(10)11-3/h3-13H,2H2,1H3,(H,19,21);2*4-9H,3H2,1-2H3,(H,14,15);3*4H,1-3H3,(H,8,9)/b16-13-;2*12-9-;5-4+;5-4-;
InChIKeyTZZWRDZJJXHZRZ-RYVWHZMOSA-N
MW1233.38 g/mol
LogP7.07
Rot. Bonds19

About bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate

bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate (PubChem CID 161033990) has the molecular formula C65H80N6O18 and a molecular weight of 1233.38 g/mol. Its IUPAC name is bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate.

Molecular Properties

Compound Namebis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate
PubChem CID161033990
Molecular FormulaC65H80N6O18
Molecular Weight1233.38 g/mol
Exact Mass1232.55
IUPAC Namebis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate
SMILESCCOC(=O)/C=C(\NC(=O)c1ccccc1)c1ccccc1.CCOC(=O)/C=C(\NC(C)=O)c1ccccc1.CCOC(=O)/C=C(\NC(C)=O)c1ccccc1.COC(=O)/C=C(/C)NC(C)=O.COC(=O)/C=C(\C)NC(C)=O.COC(=O)C=C(C)NC(C)=O
InChIInChI=1S/C18H17NO3.2C13H15NO3.3C7H11NO3/c1-2-22-17(20)13-16(14-9-5-3-6-10-14)19-18(21)15-11-7-4-8-12-15;2*1-3-17-13(16)9-12(14-10(2)15)11-7-5-4-6-8-11;3*1-5(8-6(2)9)4-7(10)11-3/h3-13H,2H2,1H3,(H,19,21);2*4-9H,3H2,1-2H3,(H,14,15);3*4H,1-3H3,(H,8,9)/b16-13-;2*12-9-;5-4+;5-4-;
InChIKeyTZZWRDZJJXHZRZ-RYVWHZMOSA-N
XLogP7.07
TPSA332.40 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001233.38
LogP ≤ 57.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate with MolForge

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Related Compounds

ethyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11334658
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate
CID 6119427
ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate
CID 6119528
ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
CID 6119204
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500
ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
CID 20849886
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101

Frequently Asked Questions

What is the IUPAC name of bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate?
The IUPAC name of bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate (CID 161033990) is bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate.
What is the SMILES notation for bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate?
The canonical SMILES for bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate is CCOC(=O)/C=C(\NC(=O)c1ccccc1)c1ccccc1.CCOC(=O)/C=C(\NC(C)=O)c1ccccc1.CCOC(=O)/C=C(\NC(C)=O)c1ccccc1.COC(=O)/C=C(/C)NC(C)=O.COC(=O)/C=C(\C)NC(C)=O.COC(=O)C=C(C)NC(C)=O.
What is the InChIKey of bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate?
The InChIKey is TZZWRDZJJXHZRZ-RYVWHZMOSA-N. The full InChI is InChI=1S/C18H17NO3.2C13H15NO3.3C7H11NO3/c1-2-22-17(20)13-16(14-9-5-3-6-10-14)19-18(21)15-11-7-4-8-12-15;2*1-3-17-13(16)9-12(14-10(2)15)11-7-5-4-6-8-11;3*1-5(8-6(2)9)4-7(10)11-3/h3-13H,2H2,1H3,(H,19,21);2*4-9H,3H2,1-2H3,(H,14,15);3*4H,1-3H3,(H,8,9)/b16-13-;2*12-9-;5-4+;5-4-;.
What are the key properties of bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate?
bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate has a molecular weight of 1233.38 g/mol, XLogP of 7.07, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate is sourced from PubChem (CID 161033990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).