5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate

C30H34F3NO4 — CID 58007942

IUPAC5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
SMILESCC(=O)OCCCCCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1NCCCCc1ccccc1
InChIInChI=1S/C30H34F3NO4/c1-23(35)36-20-8-3-9-21-37-29-18-15-26(25-13-16-27(17-14-25)38-30(31,32)33)22-28(29)34-19-7-6-12-24-10-4-2-5-11-24/h2,4-5,10-11,13-18,22,34H,3,6-9,12,19-21H2,1H3
InChIKeyHCGMAAASWBLCKW-UHFFFAOYSA-N
MW529.60 g/mol
LogP7.80
Rot. Bonds15

About 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate

5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate (PubChem CID 58007942) has the molecular formula C30H34F3NO4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate.

Molecular Properties

Compound Name5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
PubChem CID58007942
Molecular FormulaC30H34F3NO4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
SMILESCC(=O)OCCCCCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1NCCCCc1ccccc1
InChIInChI=1S/C30H34F3NO4/c1-23(35)36-20-8-3-9-21-37-29-18-15-26(25-13-16-27(17-14-25)38-30(31,32)33)22-28(29)34-19-7-6-12-24-10-4-2-5-11-24/h2,4-5,10-11,13-18,22,34H,3,6-9,12,19-21H2,1H3
InChIKeyHCGMAAASWBLCKW-UHFFFAOYSA-N
XLogP7.80
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58008304
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008091
methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007958
methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58008071
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
CID 143874984
methyl 2-[2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007623

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate?
The IUPAC name of 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate (CID 58007942) is 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate.
What is the SMILES notation for 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate?
The canonical SMILES for 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate is CC(=O)OCCCCCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1NCCCCc1ccccc1.
What is the InChIKey of 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate?
The InChIKey is HCGMAAASWBLCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO4/c1-23(35)36-20-8-3-9-21-37-29-18-15-26(25-13-16-27(17-14-25)38-30(31,32)33)22-28(29)34-19-7-6-12-24-10-4-2-5-11-24/h2,4-5,10-11,13-18,22,34H,3,6-9,12,19-21H2,1H3.
What are the key properties of 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate?
5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate has a molecular weight of 529.60 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate is sourced from PubChem (CID 58007942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).