ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate

C34H44N2O6 — CID 177404582

IUPACethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/[C@H](c1c(C)cc(C)cc1C)[C@H](/N=C/C(C(=O)OCC)=C(/C)O)c1c(C)cc(C)cc1C)=C(/C)O
InChIInChI=1S/C34H44N2O6/c1-11-41-33(39)27(25(9)37)17-35-31(29-21(5)13-19(3)14-22(29)6)32(30-23(7)15-20(4)16-24(30)8)36-18-28(26(10)38)34(40)42-12-2/h13-18,31-32,37-38H,11-12H2,1-10H3/b27-25-,28-26+,35-17+,36-18+/t31-,32-/m1/s1
InChIKeyYYDQNOUDIOYCJO-KZHOQGAUSA-N
MW576.73 g/mol
LogP7.25
Rot. Bonds11

About ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate

ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 177404582) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID177404582
Molecular FormulaC34H44N2O6
Molecular Weight576.73 g/mol
Exact Mass576.32
IUPAC Nameethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/[C@H](c1c(C)cc(C)cc1C)[C@H](/N=C/C(C(=O)OCC)=C(/C)O)c1c(C)cc(C)cc1C)=C(/C)O
InChIInChI=1S/C34H44N2O6/c1-11-41-33(39)27(25(9)37)17-35-31(29-21(5)13-19(3)14-22(29)6)32(30-23(7)15-20(4)16-24(30)8)36-18-28(26(10)38)34(40)42-12-2/h13-18,31-32,37-38H,11-12H2,1-10H3/b27-25-,28-26+,35-17+,36-18+/t31-,32-/m1/s1
InChIKeyYYDQNOUDIOYCJO-KZHOQGAUSA-N
XLogP7.25
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate with MolForge

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Related Compounds

(Z)-3-[[(1R,2R)-2-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 172885175
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 146157585
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
CID 16733724
CID 16733724
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid
CID 163692039
ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate (CID 177404582) is ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/[C@H](c1c(C)cc(C)cc1C)[C@H](/N=C/C(C(=O)OCC)=C(/C)O)c1c(C)cc(C)cc1C)=C(/C)O.
What is the InChIKey of ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is YYDQNOUDIOYCJO-KZHOQGAUSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-11-41-33(39)27(25(9)37)17-35-31(29-21(5)13-19(3)14-22(29)6)32(30-23(7)15-20(4)16-24(30)8)36-18-28(26(10)38)34(40)42-12-2/h13-18,31-32,37-38H,11-12H2,1-10H3/b27-25-,28-26+,35-17+,36-18+/t31-,32-/m1/s1.
What are the key properties of ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate?
ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 576.73 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 177404582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).