phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate

C24H28F3NO5 — CID 88582044

IUPACphenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
SMILESCCCCOc1cc(C(=O)CCCCN)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C24H28F3NO5/c1-3-4-14-31-20-15-18(19(29)12-8-9-13-28)22(33-24(25,26)27)16(2)21(20)23(30)32-17-10-6-5-7-11-17/h5-7,10-11,15H,3-4,8-9,12-14,28H2,1-2H3
InChIKeyMDIQYQCGHMNNIV-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.60
Rot. Bonds12

About phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate

phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate (PubChem CID 88582044) has the molecular formula C24H28F3NO5 and a molecular weight of 467.48 g/mol. Its IUPAC name is phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
PubChem CID88582044
Molecular FormulaC24H28F3NO5
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Namephenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
SMILESCCCCOc1cc(C(=O)CCCCN)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C24H28F3NO5/c1-3-4-14-31-20-15-18(19(29)12-8-9-13-28)22(33-24(25,26)27)16(2)21(20)23(30)32-17-10-6-5-7-11-17/h5-7,10-11,15H,3-4,8-9,12-14,28H2,1-2H3
InChIKeyMDIQYQCGHMNNIV-UHFFFAOYSA-N
XLogP5.60
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
CID 88582018
phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
CID 121290129
phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581877
phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
CID 88581867
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 121288056
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate
CID 88581960
2-octoxy-4-(trifluoromethoxy)benzoate
CID 170682079
2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid
CID 170681905

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate (CID 88582044) is phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate is CCCCOc1cc(C(=O)CCCCN)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate?
The InChIKey is MDIQYQCGHMNNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO5/c1-3-4-14-31-20-15-18(19(29)12-8-9-13-28)22(33-24(25,26)27)16(2)21(20)23(30)32-17-10-6-5-7-11-17/h5-7,10-11,15H,3-4,8-9,12-14,28H2,1-2H3.
What are the key properties of phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate?
phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate has a molecular weight of 467.48 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 88582044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).