ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate

C23H27NO4 — CID 177444014

IUPACethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate
SMILESCCOC(=O)/C(=C(\C=N\OCc1ccccc1)C(O)c1ccccc1)C(C)C
InChIInChI=1S/C23H27NO4/c1-4-27-23(26)21(17(2)3)20(22(25)19-13-9-6-10-14-19)15-24-28-16-18-11-7-5-8-12-18/h5-15,17,22,25H,4,16H2,1-3H3/b21-20+,24-15+
InChIKeyXPSSDBBEOXWRMH-DZQOVBMMSA-N
MW381.47 g/mol
LogP4.44
Rot. Bonds9

About ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate

ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate (PubChem CID 177444014) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate
PubChem CID177444014
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nameethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate
SMILESCCOC(=O)/C(=C(\C=N\OCc1ccccc1)C(O)c1ccccc1)C(C)C
InChIInChI=1S/C23H27NO4/c1-4-27-23(26)21(17(2)3)20(22(25)19-13-9-6-10-14-19)15-24-28-16-18-11-7-5-8-12-18/h5-15,17,22,25H,4,16H2,1-3H3/b21-20+,24-15+
InChIKeyXPSSDBBEOXWRMH-DZQOVBMMSA-N
XLogP4.44
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate?
The IUPAC name of ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate (CID 177444014) is ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate is CCOC(=O)/C(=C(\C=N\OCc1ccccc1)C(O)c1ccccc1)C(C)C.
What is the InChIKey of ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate?
The InChIKey is XPSSDBBEOXWRMH-DZQOVBMMSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-27-23(26)21(17(2)3)20(22(25)19-13-9-6-10-14-19)15-24-28-16-18-11-7-5-8-12-18/h5-15,17,22,25H,4,16H2,1-3H3/b21-20+,24-15+.
What are the key properties of ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate?
ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate has a molecular weight of 381.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate is sourced from PubChem (CID 177444014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).