[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate

C24H25Cl2F5O2 — CID 91745330

IUPAC[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C24H25Cl2F5O2/c1-21(2,3)13-22(4,5)16-7-9-19(33-20(32)23(27,28)24(29,30)31)15(11-16)10-14-6-8-17(25)12-18(14)26/h6-9,11-12H,10,13H2,1-5H3
InChIKeyUJLPUERWHAWQFA-UHFFFAOYSA-N
MW511.36 g/mol
LogP8.40
Rot. Bonds6

About [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate

[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91745330) has the molecular formula C24H25Cl2F5O2 and a molecular weight of 511.36 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91745330
Molecular FormulaC24H25Cl2F5O2
Molecular Weight511.36 g/mol
Exact Mass510.12
IUPAC Name[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C24H25Cl2F5O2/c1-21(2,3)13-22(4,5)16-7-9-19(33-20(32)23(27,28)24(29,30)31)15(11-16)10-14-6-8-17(25)12-18(14)26/h6-9,11-12H,10,13H2,1-5H3
InChIKeyUJLPUERWHAWQFA-UHFFFAOYSA-N
XLogP8.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.36
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91745330) is [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate is CC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is UJLPUERWHAWQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F5O2/c1-21(2,3)13-22(4,5)16-7-9-19(33-20(32)23(27,28)24(29,30)31)15(11-16)10-14-6-8-17(25)12-18(14)26/h6-9,11-12H,10,13H2,1-5H3.
What are the key properties of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate?
[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 511.36 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91745330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).