[(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate

C33H39FO5 — CID 139686909

IUPAC[(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCC(C)Oc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC[C@@H](C)CC)c(F)c3)cc2)cc1
InChIInChI=1S/C33H39FO5/c1-5-7-8-9-10-24(4)38-28-17-15-26(16-18-28)25-11-13-27(14-12-25)32(35)39-29-19-20-30(31(34)21-29)33(36)37-22-23(3)6-2/h11-21,23-24H,5-10,22H2,1-4H3/t23-,24?/m0/s1
InChIKeyZXZOSTMJRGFNDD-UXMRNZNESA-N
MW534.67 g/mol
LogP8.65
Rot. Bonds14

About [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate

[(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate (PubChem CID 139686909) has the molecular formula C33H39FO5 and a molecular weight of 534.67 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate
PubChem CID139686909
Molecular FormulaC33H39FO5
Molecular Weight534.67 g/mol
Exact Mass534.28
IUPAC Name[(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCC(C)Oc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC[C@@H](C)CC)c(F)c3)cc2)cc1
InChIInChI=1S/C33H39FO5/c1-5-7-8-9-10-24(4)38-28-17-15-26(16-18-28)25-11-13-27(14-12-25)32(35)39-29-19-20-30(31(34)21-29)33(36)37-22-23(3)6-2/h11-21,23-24H,5-10,22H2,1-4H3/t23-,24?/m0/s1
InChIKeyZXZOSTMJRGFNDD-UXMRNZNESA-N
XLogP8.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
CID 14204860
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate (CID 139686909) is [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate is CCCCCCC(C)Oc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC[C@@H](C)CC)c(F)c3)cc2)cc1.
What is the InChIKey of [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate?
The InChIKey is ZXZOSTMJRGFNDD-UXMRNZNESA-N. The full InChI is InChI=1S/C33H39FO5/c1-5-7-8-9-10-24(4)38-28-17-15-26(16-18-28)25-11-13-27(14-12-25)32(35)39-29-19-20-30(31(34)21-29)33(36)37-22-23(3)6-2/h11-21,23-24H,5-10,22H2,1-4H3/t23-,24?/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate?
[(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate has a molecular weight of 534.67 g/mol, XLogP of 8.65, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 139686909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).