methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate

C26H40FNO2 — CID 118714913

IUPACmethyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1ccc(F)cc1
InChIInChI=1S/C26H40FNO2/c1-3-4-5-12-15-25(28-22-23-18-20-24(27)21-19-23)16-13-10-8-6-7-9-11-14-17-26(29)30-2/h10,13,18-22,25H,3-9,11-12,14-17H2,1-2H3/b13-10-,28-22+
InChIKeyCMYCNJMRTHPORG-NIQYRSNHSA-N
MW417.61 g/mol
LogP7.43
Rot. Bonds17

About methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate

methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate (PubChem CID 118714913) has the molecular formula C26H40FNO2 and a molecular weight of 417.61 g/mol. Its IUPAC name is methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
PubChem CID118714913
Molecular FormulaC26H40FNO2
Molecular Weight417.61 g/mol
Exact Mass417.30
IUPAC Namemethyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1ccc(F)cc1
InChIInChI=1S/C26H40FNO2/c1-3-4-5-12-15-25(28-22-23-18-20-24(27)21-19-23)16-13-10-8-6-7-9-11-14-17-26(29)30-2/h10,13,18-22,25H,3-9,11-12,14-17H2,1-2H3/b13-10-,28-22+
InChIKeyCMYCNJMRTHPORG-NIQYRSNHSA-N
XLogP7.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.61
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate?
The IUPAC name of methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate (CID 118714913) is methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate?
The canonical SMILES for methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate?
The InChIKey is CMYCNJMRTHPORG-NIQYRSNHSA-N. The full InChI is InChI=1S/C26H40FNO2/c1-3-4-5-12-15-25(28-22-23-18-20-24(27)21-19-23)16-13-10-8-6-7-9-11-14-17-26(29)30-2/h10,13,18-22,25H,3-9,11-12,14-17H2,1-2H3/b13-10-,28-22+.
What are the key properties of methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate?
methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate has a molecular weight of 417.61 g/mol, XLogP of 7.43, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate is sourced from PubChem (CID 118714913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).