2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate

C27H30O3 — CID 10811119

IUPAC2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate
SMILESCC(COC(=O)c1ccc(-c2cccc(-c3ccccc3)c2O)cc1)CC(C)(C)C
InChIInChI=1S/C27H30O3/c1-19(17-27(2,3)4)18-30-26(29)22-15-13-21(14-16-22)24-12-8-11-23(25(24)28)20-9-6-5-7-10-20/h5-16,19,28H,17-18H2,1-4H3
InChIKeyMUZIAEWWAUGIJK-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.96
Rot. Bonds6

About 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate

2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate (PubChem CID 10811119) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate.

Molecular Properties

Compound Name2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate
PubChem CID10811119
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate
SMILESCC(COC(=O)c1ccc(-c2cccc(-c3ccccc3)c2O)cc1)CC(C)(C)C
InChIInChI=1S/C27H30O3/c1-19(17-27(2,3)4)18-30-26(29)22-15-13-21(14-16-22)24-12-8-11-23(25(24)28)20-9-6-5-7-10-20/h5-16,19,28H,17-18H2,1-4H3
InChIKeyMUZIAEWWAUGIJK-UHFFFAOYSA-N
XLogP6.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate?
The IUPAC name of 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate (CID 10811119) is 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate.
What is the SMILES notation for 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate?
The canonical SMILES for 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate is CC(COC(=O)c1ccc(-c2cccc(-c3ccccc3)c2O)cc1)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate?
The InChIKey is MUZIAEWWAUGIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-19(17-27(2,3)4)18-30-26(29)22-15-13-21(14-16-22)24-12-8-11-23(25(24)28)20-9-6-5-7-10-20/h5-16,19,28H,17-18H2,1-4H3.
What are the key properties of 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate?
2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate has a molecular weight of 402.53 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentyl 4-(2-hydroxy-3-phenylphenyl)benzoate is sourced from PubChem (CID 10811119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).