N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide

C24H30FNO3 — CID 100683972

IUPACN-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESCCCCOc1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C
InChIInChI=1S/C24H30FNO3/c1-4-5-12-29-22-17(2)15-21(16-18(22)3)26-23(27)24(10-13-28-14-11-24)19-6-8-20(25)9-7-19/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,26,27)
InChIKeyUTSNNYDOFHGNKO-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.31
Rot. Bonds7

About N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide

N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide (PubChem CID 100683972) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
PubChem CID100683972
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC NameN-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESCCCCOc1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C
InChIInChI=1S/C24H30FNO3/c1-4-5-12-29-22-17(2)15-21(16-18(22)3)26-23(27)24(10-13-28-14-11-24)19-6-8-20(25)9-7-19/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,26,27)
InChIKeyUTSNNYDOFHGNKO-UHFFFAOYSA-N
XLogP5.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N-(3,5-dimethyl-4-propoxyphenyl)oxane-4-carboxamide
CID 100685928
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683990
N-(4-butoxy-3,5-dimethylphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100669904
N-(4-butoxy-3-methylphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664950
N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100772730
N-(4-butoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100686987
ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749097
N-(4-butoxy-3,5-dimethylphenyl)-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 100661062
N-[4-(dimethylamino)-3-methylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 60582638
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100665172
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 100674689
N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 100674701

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide?
The IUPAC name of N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide (CID 100683972) is N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide is CCCCOc1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C.
What is the InChIKey of N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide?
The InChIKey is UTSNNYDOFHGNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-4-5-12-29-22-17(2)15-21(16-18(22)3)26-23(27)24(10-13-28-14-11-24)19-6-8-20(25)9-7-19/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,26,27).
What are the key properties of N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide?
N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100683972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).