ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate

C16H19ClFNO3 — CID 176977131

IUPACethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Cl)cc1F)=C(\O)C(C)CC
InChIInChI=1S/C16H19ClFNO3/c1-4-10(3)15(20)12(16(21)22-5-2)9-19-14-7-6-11(17)8-13(14)18/h6-10,20H,4-5H2,1-3H3/b15-12-,19-9+
InChIKeyQIUSXQSIUWIVGL-FDWAVUOXSA-N
MW327.78 g/mol
LogP4.60
Rot. Bonds6

About ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate

ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate (PubChem CID 176977131) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate
PubChem CID176977131
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Nameethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Cl)cc1F)=C(\O)C(C)CC
InChIInChI=1S/C16H19ClFNO3/c1-4-10(3)15(20)12(16(21)22-5-2)9-19-14-7-6-11(17)8-13(14)18/h6-10,20H,4-5H2,1-3H3/b15-12-,19-9+
InChIKeyQIUSXQSIUWIVGL-FDWAVUOXSA-N
XLogP4.60
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate?
The IUPAC name of ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate (CID 176977131) is ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate is CCOC(=O)C(/C=N/c1ccc(Cl)cc1F)=C(\O)C(C)CC.
What is the InChIKey of ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate?
The InChIKey is QIUSXQSIUWIVGL-FDWAVUOXSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-4-10(3)15(20)12(16(21)22-5-2)9-19-14-7-6-11(17)8-13(14)18/h6-10,20H,4-5H2,1-3H3/b15-12-,19-9+.
What are the key properties of ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate?
ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate has a molecular weight of 327.78 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate is sourced from PubChem (CID 176977131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).