2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

C30H18Cl2F6O6 — CID 14403310

IUPAC2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESO=C(OCCOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C30H18Cl2F6O6/c31-23-15-19(29(33,34)35)7-9-25(23)43-21-5-1-3-17(13-21)27(39)41-11-12-42-28(40)18-4-2-6-22(14-18)44-26-10-8-20(16-24(26)32)30(36,37)38/h1-10,13-16H,11-12H2
InChIKeyFFBSQOFDSXHNCN-UHFFFAOYSA-N
MW659.36 g/mol
LogP9.63
Rot. Bonds9

About 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 14403310) has the molecular formula C30H18Cl2F6O6 and a molecular weight of 659.36 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Name2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID14403310
Molecular FormulaC30H18Cl2F6O6
Molecular Weight659.36 g/mol
Exact Mass658.04
IUPAC Name2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESO=C(OCCOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C30H18Cl2F6O6/c31-23-15-19(29(33,34)35)7-9-25(23)43-21-5-1-3-17(13-21)27(39)41-11-12-42-28(40)18-4-2-6-22(14-18)44-26-10-8-20(16-24(26)32)30(36,37)38/h1-10,13-16H,11-12H2
InChIKeyFFBSQOFDSXHNCN-UHFFFAOYSA-N
XLogP9.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.36
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 70515964
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine
CID 88658714
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 13090688
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 58104277
[2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid
CID 88666660
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (CID 14403310) is 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is O=C(OCCOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is FFBSQOFDSXHNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Cl2F6O6/c31-23-15-19(29(33,34)35)7-9-25(23)43-21-5-1-3-17(13-21)27(39)41-11-12-42-28(40)18-4-2-6-22(14-18)44-26-10-8-20(16-24(26)32)30(36,37)38/h1-10,13-16H,11-12H2.
What are the key properties of 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 659.36 g/mol, XLogP of 9.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 14403310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).