4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate

C33H28F6O4 — CID 22898019

IUPAC4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)c2ccccc12
InChIInChI=1S/C33H28F6O4/c1-17-13-22(14-18(2)21(17)5)31(32(34,35)36,33(37,38)39)23-15-19(3)28(20(4)16-23)43-30(41)27-12-11-26(29(40)42-6)24-9-7-8-10-25(24)27/h7-16H,1-6H3
InChIKeyFBSAJSTYFUQJCV-UHFFFAOYSA-N
MW602.57 g/mol
LogP8.80
Rot. Bonds5

About 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate

4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate (PubChem CID 22898019) has the molecular formula C33H28F6O4 and a molecular weight of 602.57 g/mol. Its IUPAC name is 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate
PubChem CID22898019
Molecular FormulaC33H28F6O4
Molecular Weight602.57 g/mol
Exact Mass602.19
IUPAC Name4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)c2ccccc12
InChIInChI=1S/C33H28F6O4/c1-17-13-22(14-18(2)21(17)5)31(32(34,35)36,33(37,38)39)23-15-19(3)28(20(4)16-23)43-30(41)27-12-11-26(29(40)42-6)24-9-7-8-10-25(24)27/h7-16H,1-6H3
InChIKeyFBSAJSTYFUQJCV-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate (CID 22898019) is 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)c2ccccc12.
What is the InChIKey of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate?
The InChIKey is FBSAJSTYFUQJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6O4/c1-17-13-22(14-18(2)21(17)5)31(32(34,35)36,33(37,38)39)23-15-19(3)28(20(4)16-23)43-30(41)27-12-11-26(29(40)42-6)24-9-7-8-10-25(24)27/h7-16H,1-6H3.
What are the key properties of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate?
4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate has a molecular weight of 602.57 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl naphthalene-1,4-dicarboxylate is sourced from PubChem (CID 22898019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).