methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate

C15H15ClFNO2 — CID 166783574

IUPACmethyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate
SMILESC=Nc1cc(F)c(C(=O)OC)cc1/C(Cl)=C(\C)C(=C)C
InChIInChI=1S/C15H15ClFNO2/c1-8(2)9(3)14(16)11-6-10(15(19)20-5)12(17)7-13(11)18-4/h6-7H,1,4H2,2-3,5H3/b14-9-
InChIKeyXTIGFEKCSZFSKP-ZROIWOOFSA-N
MW295.74 g/mol
LogP4.49
Rot. Bonds4

About methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate

methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate (PubChem CID 166783574) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate
PubChem CID166783574
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC Namemethyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate
SMILESC=Nc1cc(F)c(C(=O)OC)cc1/C(Cl)=C(\C)C(=C)C
InChIInChI=1S/C15H15ClFNO2/c1-8(2)9(3)14(16)11-6-10(15(19)20-5)12(17)7-13(11)18-4/h6-7H,1,4H2,2-3,5H3/b14-9-
InChIKeyXTIGFEKCSZFSKP-ZROIWOOFSA-N
XLogP4.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate with MolForge

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Related Compounds

methyl 2,5-difluoro-4-nitrosobenzoate
CID 145120849
methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate
CID 153330007
methyl 2-fluoro-4-prop-1-en-2-ylbenzoate
CID 171572331
methyl 5-acetyl-2-fluoro-4-hydroxybenzoate
CID 169443654
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
CID 87481862
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 5-fluoro-2-nitrosobenzoate
CID 142433030
2-(4-fluoro-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 175964805
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
CID 66666881
CID 66666881

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate?
The IUPAC name of methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate (CID 166783574) is methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate.
What is the SMILES notation for methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate?
The canonical SMILES for methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate is C=Nc1cc(F)c(C(=O)OC)cc1/C(Cl)=C(\C)C(=C)C.
What is the InChIKey of methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate?
The InChIKey is XTIGFEKCSZFSKP-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H15ClFNO2/c1-8(2)9(3)14(16)11-6-10(15(19)20-5)12(17)7-13(11)18-4/h6-7H,1,4H2,2-3,5H3/b14-9-.
What are the key properties of methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate?
methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate has a molecular weight of 295.74 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate is sourced from PubChem (CID 166783574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).