trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate

C23H27NO8 — CID 10993964

IUPACtrimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate
SMILESCCOC(=O)/C=C/CN(/C=C(\C=C(C(=O)OC)C(=O)OC)C(=O)OC)Cc1ccccc1
InChIInChI=1S/C23H27NO8/c1-5-32-20(25)12-9-13-24(15-17-10-7-6-8-11-17)16-18(21(26)29-2)14-19(22(27)30-3)23(28)31-4/h6-12,14,16H,5,13,15H2,1-4H3/b12-9+,18-16+
InChIKeyJVIQRODHHFMVOA-MLNSLSNSSA-N
MW445.47 g/mol
LogP1.94
Rot. Bonds11

About trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate

trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate (PubChem CID 10993964) has the molecular formula C23H27NO8 and a molecular weight of 445.47 g/mol. Its IUPAC name is trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate
PubChem CID10993964
Molecular FormulaC23H27NO8
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Nametrimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate
SMILESCCOC(=O)/C=C/CN(/C=C(\C=C(C(=O)OC)C(=O)OC)C(=O)OC)Cc1ccccc1
InChIInChI=1S/C23H27NO8/c1-5-32-20(25)12-9-13-24(15-17-10-7-6-8-11-17)16-18(21(26)29-2)14-19(22(27)30-3)23(28)31-4/h6-12,14,16H,5,13,15H2,1-4H3/b12-9+,18-16+
InChIKeyJVIQRODHHFMVOA-MLNSLSNSSA-N
XLogP1.94
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 11151051
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methyl (E)-3-(dibenzylamino)prop-2-enoate
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CID 122367945
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CID 20628704
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate
CID 100924082
ethyl (Z)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate
CID 134832400
ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
CID 80549788
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372

Frequently Asked Questions

What is the IUPAC name of trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate?
The IUPAC name of trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate (CID 10993964) is trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate is CCOC(=O)/C=C/CN(/C=C(\C=C(C(=O)OC)C(=O)OC)C(=O)OC)Cc1ccccc1.
What is the InChIKey of trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate?
The InChIKey is JVIQRODHHFMVOA-MLNSLSNSSA-N. The full InChI is InChI=1S/C23H27NO8/c1-5-32-20(25)12-9-13-24(15-17-10-7-6-8-11-17)16-18(21(26)29-2)14-19(22(27)30-3)23(28)31-4/h6-12,14,16H,5,13,15H2,1-4H3/b12-9+,18-16+.
What are the key properties of trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate?
trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate has a molecular weight of 445.47 g/mol, XLogP of 1.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate is sourced from PubChem (CID 10993964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).