ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate

C21H22N2O4 — CID 171984226

IUPACethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc2c3c(cccc13)CCC2)=C(\C)O
InChIInChI=1S/C21H22N2O4/c1-3-27-21(26)23-20(25)17(13(2)24)12-22-18-11-10-15-7-4-6-14-8-5-9-16(18)19(14)15/h5,8-12,24H,3-4,6-7H2,1-2H3,(H,23,25,26)/b17-13+,22-12+
InChIKeyIEFHAHABDUCORG-IVHPCTTCSA-N
MW366.42 g/mol
LogP4.14
Rot. Bonds4

About ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate

ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate (PubChem CID 171984226) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate
PubChem CID171984226
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc2c3c(cccc13)CCC2)=C(\C)O
InChIInChI=1S/C21H22N2O4/c1-3-27-21(26)23-20(25)17(13(2)24)12-22-18-11-10-15-7-4-6-14-8-5-9-16(18)19(14)15/h5,8-12,24H,3-4,6-7H2,1-2H3,(H,23,25,26)/b17-13+,22-12+
InChIKeyIEFHAHABDUCORG-IVHPCTTCSA-N
XLogP4.14
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate (CID 171984226) is ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate is CCOC(=O)NC(=O)C(/C=N/c1ccc2c3c(cccc13)CCC2)=C(\C)O.
What is the InChIKey of ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate?
The InChIKey is IEFHAHABDUCORG-IVHPCTTCSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-27-21(26)23-20(25)17(13(2)24)12-22-18-11-10-15-7-4-6-14-8-5-9-16(18)19(14)15/h5,8-12,24H,3-4,6-7H2,1-2H3,(H,23,25,26)/b17-13+,22-12+.
What are the key properties of ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate?
ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate has a molecular weight of 366.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-2-(5,6-dihydro-4H-phenalen-1-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate is sourced from PubChem (CID 171984226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).