methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate

C26H26FNO2 — CID 167519138

IUPACmethyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate
SMILESCCC(C(=O)OC)c1c(F)cc(N=C(c2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C26H26FNO2/c1-5-21(26(29)30-4)24-18(3)17(2)23(16-22(24)27)28-25(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-16,21H,5H2,1-4H3
InChIKeyOVJBTWLZCZHKMH-UHFFFAOYSA-N
MW403.50 g/mol
LogP6.28
Rot. Bonds6

About methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate

methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate (PubChem CID 167519138) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate
PubChem CID167519138
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Namemethyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate
SMILESCCC(C(=O)OC)c1c(F)cc(N=C(c2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C26H26FNO2/c1-5-21(26(29)30-4)24-18(3)17(2)23(16-22(24)27)28-25(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-16,21H,5H2,1-4H3
InChIKeyOVJBTWLZCZHKMH-UHFFFAOYSA-N
XLogP6.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-amino-3,5-difluorophenyl)butanoate
CID 106987849
methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate
CID 163231995
methyl 3-(benzhydrylideneamino)-5-methylpyridine-2-carboxylate
CID 163675552
methyl 2-(2-benzoyl-5-methoxy-1-benzofuran-3-yl)butanoate
CID 134238319
1-(4-fluoro-3-methoxyphenyl)-2-phenylbutan-1-one
CID 146006844
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
methyl 2-(2-methylsulfonyloxyphenyl)butanoate
CID 87442000
methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate
CID 68540810
methyl 2-(2-fluorophenyl)-3-hydroxypropanoate
CID 117244488
methyl 2-(2,5-difluoro-4-methoxyphenyl)butanoate
CID 116964440
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate?
The IUPAC name of methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate (CID 167519138) is methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate.
What is the SMILES notation for methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate?
The canonical SMILES for methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate is CCC(C(=O)OC)c1c(F)cc(N=C(c2ccccc2)c2ccccc2)c(C)c1C.
What is the InChIKey of methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate?
The InChIKey is OVJBTWLZCZHKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-5-21(26(29)30-4)24-18(3)17(2)23(16-22(24)27)28-25(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-16,21H,5H2,1-4H3.
What are the key properties of methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate?
methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate has a molecular weight of 403.50 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate is sourced from PubChem (CID 167519138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).