[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate

C37H45FO8 — CID 101460929

IUPAC[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOC)c(F)c3)cc2)cc1
InChIInChI=1S/C37H45FO8/c1-4-5-6-7-8-9-10-11-12-23-43-31-19-17-29(18-20-31)28-13-15-30(16-14-28)36(40)46-32-21-22-33(34(38)26-32)37(41)45-27(2)35(39)44-25-24-42-3/h13-22,26-27H,4-12,23-25H2,1-3H3/t27-/m0/s1
InChIKeyYXPBWVZICBGKBB-MHZLTWQESA-N
MW636.76 g/mol
LogP8.36
Rot. Bonds20

About [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate

[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate (PubChem CID 101460929) has the molecular formula C37H45FO8 and a molecular weight of 636.76 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate
PubChem CID101460929
Molecular FormulaC37H45FO8
Molecular Weight636.76 g/mol
Exact Mass636.31
IUPAC Name[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOC)c(F)c3)cc2)cc1
InChIInChI=1S/C37H45FO8/c1-4-5-6-7-8-9-10-11-12-23-43-31-19-17-29(18-20-31)28-13-15-30(16-14-28)36(40)46-32-21-22-33(34(38)26-32)37(41)45-27(2)35(39)44-25-24-42-3/h13-22,26-27H,4-12,23-25H2,1-3H3/t27-/m0/s1
InChIKeyYXPBWVZICBGKBB-MHZLTWQESA-N
XLogP8.36
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460928
[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460937
[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460934
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate (CID 101460929) is [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOC)c(F)c3)cc2)cc1.
What is the InChIKey of [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is YXPBWVZICBGKBB-MHZLTWQESA-N. The full InChI is InChI=1S/C37H45FO8/c1-4-5-6-7-8-9-10-11-12-23-43-31-19-17-29(18-20-31)28-13-15-30(16-14-28)36(40)46-32-21-22-33(34(38)26-32)37(41)45-27(2)35(39)44-25-24-42-3/h13-22,26-27H,4-12,23-25H2,1-3H3/t27-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate?
[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 636.76 g/mol, XLogP of 8.36, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 101460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).