ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate

C22H26N4O8 — CID 135450475

IUPACethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc(/N=C/C(C(=O)NC(=O)OCC)=C(/C)O)cc1)=C(\C)O
InChIInChI=1S/C22H26N4O8/c1-5-33-21(31)25-19(29)17(13(3)27)11-23-15-7-9-16(10-8-15)24-12-18(14(4)28)20(30)26-22(32)34-6-2/h7-12,27-28H,5-6H2,1-4H3,(H,25,29,31)(H,26,30,32)/b17-13+,18-14+,23-11+,24-12+
InChIKeyNJKLREXLFGKCOX-GMLMKSGJSA-N
MW474.47 g/mol
LogP3.30
Rot. Bonds8

About ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate

ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate (PubChem CID 135450475) has the molecular formula C22H26N4O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
PubChem CID135450475
Molecular FormulaC22H26N4O8
Molecular Weight474.47 g/mol
Exact Mass474.18
IUPAC Nameethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc(/N=C/C(C(=O)NC(=O)OCC)=C(/C)O)cc1)=C(\C)O
InChIInChI=1S/C22H26N4O8/c1-5-33-21(31)25-19(29)17(13(3)27)11-23-15-7-9-16(10-8-15)24-12-18(14(4)28)20(30)26-22(32)34-6-2/h7-12,27-28H,5-6H2,1-4H3,(H,25,29,31)(H,26,30,32)/b17-13+,18-14+,23-11+,24-12+
InChIKeyNJKLREXLFGKCOX-GMLMKSGJSA-N
XLogP3.30
TPSA175.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate (CID 135450475) is ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate is CCOC(=O)NC(=O)C(/C=N/c1ccc(/N=C/C(C(=O)NC(=O)OCC)=C(/C)O)cc1)=C(\C)O.
What is the InChIKey of ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate?
The InChIKey is NJKLREXLFGKCOX-GMLMKSGJSA-N. The full InChI is InChI=1S/C22H26N4O8/c1-5-33-21(31)25-19(29)17(13(3)27)11-23-15-7-9-16(10-8-15)24-12-18(14(4)28)20(30)26-22(32)34-6-2/h7-12,27-28H,5-6H2,1-4H3,(H,25,29,31)(H,26,30,32)/b17-13+,18-14+,23-11+,24-12+.
What are the key properties of ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate?
ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate has a molecular weight of 474.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate is sourced from PubChem (CID 135450475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).