[4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate

C32H40O2 — CID 21118879

IUPAC[4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C32H40O2/c1-4-6-7-8-9-10-11-26-12-16-28(17-13-26)29-18-20-30(21-19-29)32(33)34-31-22-14-27(15-23-31)24-25(3)5-2/h12-23,25H,4-11,24H2,1-3H3/t25-/m0/s1
InChIKeyYNJUMESZHDXQSZ-VWLOTQADSA-N
MW456.67 g/mol
LogP9.06
Rot. Bonds13

About [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate

[4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate (PubChem CID 21118879) has the molecular formula C32H40O2 and a molecular weight of 456.67 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate
PubChem CID21118879
Molecular FormulaC32H40O2
Molecular Weight456.67 g/mol
Exact Mass456.30
IUPAC Name[4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C32H40O2/c1-4-6-7-8-9-10-11-26-12-16-28(17-13-26)29-18-20-30(21-19-29)32(33)34-31-22-14-27(15-23-31)24-25(3)5-2/h12-23,25H,4-11,24H2,1-3H3/t25-/m0/s1
InChIKeyYNJUMESZHDXQSZ-VWLOTQADSA-N
XLogP9.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate?
The IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate (CID 21118879) is [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate?
The canonical SMILES for [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate?
The InChIKey is YNJUMESZHDXQSZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H40O2/c1-4-6-7-8-9-10-11-26-12-16-28(17-13-26)29-18-20-30(21-19-29)32(33)34-31-22-14-27(15-23-31)24-25(3)5-2/h12-23,25H,4-11,24H2,1-3H3/t25-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate?
[4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate has a molecular weight of 456.67 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate is sourced from PubChem (CID 21118879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).