methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate

C18H15F2NO2 — CID 123734752

IUPACmethyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)cc(/N=C/c2ccc(C)cc2F)c1
InChIInChI=1S/C18H15F2NO2/c1-12-3-5-14(17(20)7-12)11-21-16-9-13(8-15(19)10-16)4-6-18(22)23-2/h3-11H,1-2H3/b6-4?,21-11+
InChIKeyDCKDJBFOHYCEGQ-HOWUUIGPSA-N
MW315.32 g/mol
LogP4.21
Rot. Bonds4

About methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate

methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate (PubChem CID 123734752) has the molecular formula C18H15F2NO2 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
PubChem CID123734752
Molecular FormulaC18H15F2NO2
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)cc(/N=C/c2ccc(C)cc2F)c1
InChIInChI=1S/C18H15F2NO2/c1-12-3-5-14(17(20)7-12)11-21-16-9-13(8-15(19)10-16)4-6-18(22)23-2/h3-11H,1-2H3/b6-4?,21-11+
InChIKeyDCKDJBFOHYCEGQ-HOWUUIGPSA-N
XLogP4.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate (CID 123734752) is methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate is COC(=O)C=Cc1cc(F)cc(/N=C/c2ccc(C)cc2F)c1.
What is the InChIKey of methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
The InChIKey is DCKDJBFOHYCEGQ-HOWUUIGPSA-N. The full InChI is InChI=1S/C18H15F2NO2/c1-12-3-5-14(17(20)7-12)11-21-16-9-13(8-15(19)10-16)4-6-18(22)23-2/h3-11H,1-2H3/b6-4?,21-11+.
What are the key properties of methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate has a molecular weight of 315.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 123734752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).