(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate

C19H15F5O3 — CID 138517790

IUPAC(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate
SMILESO=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Cc1ccccc1
InChIInChI=1S/C19H15F5O3/c20-14-15(21)17(23)19(18(24)16(14)22)27-13(26)9-5-4-8-12(25)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyJBYBEGIBDPIUPO-UHFFFAOYSA-N
MW386.32 g/mol
LogP4.66
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate

(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate (PubChem CID 138517790) has the molecular formula C19H15F5O3 and a molecular weight of 386.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate
PubChem CID138517790
Molecular FormulaC19H15F5O3
Molecular Weight386.32 g/mol
Exact Mass386.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate
SMILESO=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Cc1ccccc1
InChIInChI=1S/C19H15F5O3/c20-14-15(21)17(23)19(18(24)16(14)22)27-13(26)9-5-4-8-12(25)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyJBYBEGIBDPIUPO-UHFFFAOYSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
1-phenyldecane-2,9-dione
CID 146832793
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
1-phenylheptadecan-2-one
CID 12920609
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
8-oxo-9-phenylnonanoic acid
CID 58119944
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 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
6-amino-1-phenylhexan-2-one
CID 57063081
1-phenylhexane-2,5-dione
CID 10035428
1-(4-fluorophenyl)-5-phenylpentan-2-one
CID 61079516

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate (CID 138517790) is (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate is O=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Cc1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate?
The InChIKey is JBYBEGIBDPIUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5O3/c20-14-15(21)17(23)19(18(24)16(14)22)27-13(26)9-5-4-8-12(25)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate?
(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate has a molecular weight of 386.32 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate is sourced from PubChem (CID 138517790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).