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

C44H33F15O12 — CID 146728014

IUPACbenzyl 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
SMILESO=C(CCCC(=O)OCc1ccccc1)CC(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C44H33F15O12/c45-26-29(48)35(54)41(36(55)30(26)49)69-23(62)9-12-65-17-44(15-21(60)7-4-8-22(61)68-16-20-5-2-1-3-6-20,18-66-13-10-24(63)70-42-37(56)31(50)27(46)32(51)38(42)57)19-67-14-11-25(64)71-43-39(58)33(52)28(47)34(53)40(43)59/h1-3,5-6H,4,7-19H2
InChIKeyRGWJIRPWPXLFGI-UHFFFAOYSA-N
MW1038.71 g/mol
LogP8.97
Rot. Bonds26

About 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

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 (PubChem CID 146728014) has the molecular formula C44H33F15O12 and a molecular weight of 1038.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID146728014
Molecular FormulaC44H33F15O12
Molecular Weight1038.71 g/mol
Exact Mass1038.17
IUPAC Namebenzyl 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
SMILESO=C(CCCC(=O)OCc1ccccc1)CC(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C44H33F15O12/c45-26-29(48)35(54)41(36(55)30(26)49)69-23(62)9-12-65-17-44(15-21(60)7-4-8-22(61)68-16-20-5-2-1-3-6-20,18-66-13-10-24(63)70-42-37(56)31(50)27(46)32(51)38(42)57)19-67-14-11-25(64)71-43-39(58)33(52)28(47)34(53)40(43)59/h1-3,5-6H,4,7-19H2
InChIKeyRGWJIRPWPXLFGI-UHFFFAOYSA-N
XLogP8.97
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.71
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
(2,3,4,5,6-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 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate
CID 138517790
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
CID 146657056
benzyl 6-chloro-5-oxohexanoate
CID 170561744
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate
CID 172551180
benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate
CID 158828789
benzyl 12-oxotridecanoate
CID 21035822

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCC(=O)OCc1ccccc1)CC(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is RGWJIRPWPXLFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33F15O12/c45-26-29(48)35(54)41(36(55)30(26)49)69-23(62)9-12-65-17-44(15-21(60)7-4-8-22(61)68-16-20-5-2-1-3-6-20,18-66-13-10-24(63)70-42-37(56)31(50)27(46)32(51)38(42)57)19-67-14-11-25(64)71-43-39(58)33(52)28(47)34(53)40(43)59/h1-3,5-6H,4,7-19H2.
What are the key properties of 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?
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 has a molecular weight of 1038.71 g/mol, XLogP of 8.97, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146728014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).