[4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate

C36H35F3O5 — CID 134916455

IUPAC[4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate
SMILESCCCCCCC[C@H](OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C36H35F3O5/c1-2-3-4-5-9-12-33(36(37,38)39)44-35(41)30-19-23-32(24-20-30)43-34(40)29-15-13-27(14-16-29)28-17-21-31(22-18-28)42-25-26-10-7-6-8-11-26/h6-8,10-11,13-24,33H,2-5,9,12,25H2,1H3/t33-/m0/s1
InChIKeyUJMSVSNVVLIQIU-XIFFEERXSA-N
MW604.67 g/mol
LogP9.60
Rot. Bonds14

About [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate

[4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate (PubChem CID 134916455) has the molecular formula C36H35F3O5 and a molecular weight of 604.67 g/mol. Its IUPAC name is [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate
PubChem CID134916455
Molecular FormulaC36H35F3O5
Molecular Weight604.67 g/mol
Exact Mass604.24
IUPAC Name[4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate
SMILESCCCCCCC[C@H](OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C36H35F3O5/c1-2-3-4-5-9-12-33(36(37,38)39)44-35(41)30-19-23-32(24-20-30)43-34(40)29-15-13-27(14-16-29)28-17-21-31(22-18-28)42-25-26-10-7-6-8-11-26/h6-8,10-11,13-24,33H,2-5,9,12,25H2,1H3/t33-/m0/s1
InChIKeyUJMSVSNVVLIQIU-XIFFEERXSA-N
XLogP9.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 59.60
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-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-Benzyloxy)benzoyl]benzoic acid
CID 11616925
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
Benzoic acid, 4-(phenylmethoxy)-, phenylmethyl ester
CID 91863
Pentylphenyl methoxybenzoate
CID 94486
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191
Benzyl benzoyloxybenzoate
CID 734597
1,4-Phenylene bis((4-phenoxyphenyl)-methanone)
CID 2058710
Pentylphenyl octyloxybenzoate
CID 3016539
Benzoic acid, 4-(hexyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
CID 21118871
Methylbutylphenyl octyloxybenzoate, (2S)-
CID 21118872
Methylbutylphenyl heptylbiphenylcarboxylate, (2S)-
CID 21118875

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate?
The IUPAC name of [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate (CID 134916455) is [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate?
The canonical SMILES for [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate is CCCCCCC[C@H](OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate?
The InChIKey is UJMSVSNVVLIQIU-XIFFEERXSA-N. The full InChI is InChI=1S/C36H35F3O5/c1-2-3-4-5-9-12-33(36(37,38)39)44-35(41)30-19-23-32(24-20-30)43-34(40)29-15-13-27(14-16-29)28-17-21-31(22-18-28)42-25-26-10-7-6-8-11-26/h6-8,10-11,13-24,33H,2-5,9,12,25H2,1H3/t33-/m0/s1.
What are the key properties of [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate?
[4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate has a molecular weight of 604.67 g/mol, XLogP of 9.60, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1,1,1-trifluorononan-2-yl]oxycarbonylphenyl] 4-(4-phenylmethoxyphenyl)benzoate is sourced from PubChem (CID 134916455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).