(2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C23H24F5NO4 — CID 11762490

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCCCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H24F5NO4/c1-5-6-15(30)29-14(11-12-7-9-13(10-8-12)33-23(2,3)4)22(31)32-21-19(27)17(25)16(24)18(26)20(21)28/h7-10,14H,5-6,11H2,1-4H3,(H,29,30)
InChIKeyKLTOIFNVTJFLOL-UHFFFAOYSA-N
MW473.44 g/mol
LogP4.99
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

(2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 11762490) has the molecular formula C23H24F5NO4 and a molecular weight of 473.44 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID11762490
Molecular FormulaC23H24F5NO4
Molecular Weight473.44 g/mol
Exact Mass473.16
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCCCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H24F5NO4/c1-5-6-15(30)29-14(11-12-7-9-13(10-8-12)33-23(2,3)4)22(31)32-21-19(27)17(25)16(24)18(26)20(21)28/h7-10,14H,5-6,11H2,1-4H3,(H,29,30)
InChIKeyKLTOIFNVTJFLOL-UHFFFAOYSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 158035062
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane
CID 143872564
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 143275907
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetohydrazide
CID 17245093
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate
CID 158510016
benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 7410875
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 11762490) is (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CCCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is KLTOIFNVTJFLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5NO4/c1-5-6-15(30)29-14(11-12-7-9-13(10-8-12)33-23(2,3)4)22(31)32-21-19(27)17(25)16(24)18(26)20(21)28/h7-10,14H,5-6,11H2,1-4H3,(H,29,30).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
(2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 473.44 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(butanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 11762490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).