benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate

C24H24F5NO5 — CID 169059134

IUPACbenzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
SMILESO=C(CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C24H24F5NO5/c25-19-20(26)22(28)24(23(29)21(19)27)35-18(33)12-7-10-16(31)30-13-6-2-5-11-17(32)34-14-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5-7,10-14H2,(H,30,31)
InChIKeyBSJNKYTVNYENSE-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.88
Rot. Bonds13

About benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate

benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate (PubChem CID 169059134) has the molecular formula C24H24F5NO5 and a molecular weight of 501.45 g/mol. Its IUPAC name is benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate.

Molecular Properties

Compound Namebenzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
PubChem CID169059134
Molecular FormulaC24H24F5NO5
Molecular Weight501.45 g/mol
Exact Mass501.16
IUPAC Namebenzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
SMILESO=C(CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C24H24F5NO5/c25-19-20(26)22(28)24(23(29)21(19)27)35-18(33)12-7-10-16(31)30-13-6-2-5-11-17(32)34-14-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5-7,10-14H2,(H,30,31)
InChIKeyBSJNKYTVNYENSE-UHFFFAOYSA-N
XLogP4.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate
CID 156725747
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate
CID 175893520
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-oxo-8-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-7,7-bis[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]octanoate
CID 146728014
benzyl 3-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2,2-bis[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]propoxy]propanoate
CID 176754637
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate
CID 138517790
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
benzyl heptadecanoate
CID 522569
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate?
The IUPAC name of benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate (CID 169059134) is benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate.
What is the SMILES notation for benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate?
The canonical SMILES for benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate is O=C(CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate?
The InChIKey is BSJNKYTVNYENSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5NO5/c25-19-20(26)22(28)24(23(29)21(19)27)35-18(33)12-7-10-16(31)30-13-6-2-5-11-17(32)34-14-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5-7,10-14H2,(H,30,31).
What are the key properties of benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate?
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate has a molecular weight of 501.45 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate is sourced from PubChem (CID 169059134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).