(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate

C24H24FNO2 — CID 20571394

IUPAC(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate
SMILES[H]/N=C(\OCc1cccc(Oc2ccccc2)c1)C(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C24H24FNO2/c1-17(2)23(19-11-13-20(25)14-12-19)24(26)27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15,17,23,26H,16H2,1-2H3/b26-24-
InChIKeyGVARQUSNZFJLNW-LCUIJRPUSA-N
MW377.46 g/mol
LogP6.55
Rot. Bonds7

About (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate

(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate (PubChem CID 20571394) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate
PubChem CID20571394
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Name(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate
SMILES[H]/N=C(\OCc1cccc(Oc2ccccc2)c1)C(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C24H24FNO2/c1-17(2)23(19-11-13-20(25)14-12-19)24(26)27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15,17,23,26H,16H2,1-2H3/b26-24-
InChIKeyGVARQUSNZFJLNW-LCUIJRPUSA-N
XLogP6.55
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate
CID 20571401
(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate
CID 70568669
(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 59132784
(3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate
CID 12895330
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 10813628
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
CID 143106387
2-[3-(4-fluorophenoxy)phenyl]acetaldehyde
CID 170962590
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
1-[4,5-difluoro-2-methyl-6-(3-phenoxyphenyl)hex-4-en-3-yl]-4-(trifluoromethoxy)benzene
CID 70148916
1-(but-1-en-2-yloxymethyl)-3-phenoxybenzene
CID 21281086
3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate
CID 5017833

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate?
The IUPAC name of (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate (CID 20571394) is (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate is [H]/N=C(\OCc1cccc(Oc2ccccc2)c1)C(c1ccc(F)cc1)C(C)C.
What is the InChIKey of (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate?
The InChIKey is GVARQUSNZFJLNW-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H24FNO2/c1-17(2)23(19-11-13-20(25)14-12-19)24(26)27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15,17,23,26H,16H2,1-2H3/b26-24-.
What are the key properties of (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate?
(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate has a molecular weight of 377.46 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate is sourced from PubChem (CID 20571394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).