11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one

C25H31F2NO2 — CID 123593368

IUPAC11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one
SMILESC/N=C(\CCCCCCC(=O)CCCc1cccc(F)c1)c1ccc(F)c(OC)c1
InChIInChI=1S/C25H31F2NO2/c1-28-24(20-15-16-23(27)25(18-20)30-2)14-6-4-3-5-12-22(29)13-8-10-19-9-7-11-21(26)17-19/h7,9,11,15-18H,3-6,8,10,12-14H2,1-2H3/b28-24+
InChIKeyZSOGCLOTCBKPMC-ZZIIXHQDSA-N
MW415.52 g/mol
LogP6.32
Rot. Bonds13

About 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one

11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one (PubChem CID 123593368) has the molecular formula C25H31F2NO2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one.

Molecular Properties

Compound Name11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one
PubChem CID123593368
Molecular FormulaC25H31F2NO2
Molecular Weight415.52 g/mol
Exact Mass415.23
IUPAC Name11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one
SMILESC/N=C(\CCCCCCC(=O)CCCc1cccc(F)c1)c1ccc(F)c(OC)c1
InChIInChI=1S/C25H31F2NO2/c1-28-24(20-15-16-23(27)25(18-20)30-2)14-6-4-3-5-12-22(29)13-8-10-19-9-7-11-21(26)17-19/h7,9,11,15-18H,3-6,8,10,12-14H2,1-2H3/b28-24+
InChIKeyZSOGCLOTCBKPMC-ZZIIXHQDSA-N
XLogP6.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 56.32
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'}

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Related Compounds

1-(3-Methoxyphenyl)ethanone [1-(3-methoxyphenyl)ethylidene]hydrazone
CID 5331696
(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229903
N-[1,2-bis(3-methoxyphenyl)ethylidene]hydroxylamine
CID 231096
(4R)-4-benzyl-4-fluoro-3-(3-methoxyphenyl)-1,2-oxazol-5-one
CID 176438823
1,2-Bis(1-(3-methoxyphenyl)ethylidene)hydrazine
CID 791623
2-ethoxycarbonyl-3-(2-fluorophenyl)-6-methoxy-N-methylinden-1-imine oxide
CID 11523250
1-[5-[4-(4-fluorophenoxy)phenyl]-3,4-dihydro-2H-pyrrol-2-yl]ethanone
CID 22088065
Methyl 5-(2-fluoro-5-methoxyphenyl)-5-imino-3-oxopentanoate
CID 53679177
2-[3-(Difluoromethoxy)phenyl]-3-imino-5-phenylcyclopentan-1-one
CID 57010318
2-[3-(Difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one
CID 57052899
3-Imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
CID 57115563
5-Methyl-3-methylimino-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one
CID 57155484

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one?
The IUPAC name of 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one (CID 123593368) is 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one.
What is the SMILES notation for 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one?
The canonical SMILES for 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one is C/N=C(\CCCCCCC(=O)CCCc1cccc(F)c1)c1ccc(F)c(OC)c1.
What is the InChIKey of 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one?
The InChIKey is ZSOGCLOTCBKPMC-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H31F2NO2/c1-28-24(20-15-16-23(27)25(18-20)30-2)14-6-4-3-5-12-22(29)13-8-10-19-9-7-11-21(26)17-19/h7,9,11,15-18H,3-6,8,10,12-14H2,1-2H3/b28-24+.
What are the key properties of 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one?
11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one has a molecular weight of 415.52 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one is sourced from PubChem (CID 123593368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).