[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate

C38H47F3O5 — CID 101002923

IUPAC[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H]([C@H](C)CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H47F3O5/c1-4-6-8-10-11-13-27-44-33-23-19-30(20-24-33)29-15-17-31(18-16-29)36(42)45-34-25-21-32(22-26-34)37(43)46-35(38(39,40)41)28(3)14-12-9-7-5-2/h15-26,28,35H,4-14,27H2,1-3H3/t28-,35-/m1/s1
InChIKeyYGBMOZRWKZWQRB-GUZYMRFCSA-N
MW640.78 g/mol
LogP11.01
Rot. Bonds19

About [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate

[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 101002923) has the molecular formula C38H47F3O5 and a molecular weight of 640.78 g/mol. Its IUPAC name is [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID101002923
Molecular FormulaC38H47F3O5
Molecular Weight640.78 g/mol
Exact Mass640.34
IUPAC Name[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H]([C@H](C)CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H47F3O5/c1-4-6-8-10-11-13-27-44-33-23-19-30(20-24-33)29-15-17-31(18-16-29)36(42)45-34-25-21-32(22-26-34)37(43)46-35(38(39,40)41)28(3)14-12-9-7-5-2/h15-26,28,35H,4-14,27H2,1-3H3/t28-,35-/m1/s1
InChIKeyYGBMOZRWKZWQRB-GUZYMRFCSA-N
XLogP11.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 511.01
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'}

Analyze [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate with MolForge

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Related Compounds

[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
CID 102216560
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 139715977
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate (CID 101002923) is [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H]([C@H](C)CCCCCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is YGBMOZRWKZWQRB-GUZYMRFCSA-N. The full InChI is InChI=1S/C38H47F3O5/c1-4-6-8-10-11-13-27-44-33-23-19-30(20-24-33)29-15-17-31(18-16-29)36(42)45-34-25-21-32(22-26-34)37(43)46-35(38(39,40)41)28(3)14-12-9-7-5-2/h15-26,28,35H,4-14,27H2,1-3H3/t28-,35-/m1/s1.
What are the key properties of [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate?
[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 640.78 g/mol, XLogP of 11.01, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 101002923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).