(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate

C42H60O4 — CID 23165806

IUPAC(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccccc3OC(C)CCC)cc2)cc1
InChIInChI=1S/C42H60O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-33-44-35(4)36-25-27-37(28-26-36)38-29-31-39(32-30-38)42(43)46-41-24-20-19-23-40(41)45-34(3)22-6-2/h19-20,23-32,34-35H,5-18,21-22,33H2,1-4H3
InChIKeyXKQQAETYQXSVQY-UHFFFAOYSA-N
MW628.94 g/mol
LogP12.70
Rot. Bonds24

About (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate

(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate (PubChem CID 23165806) has the molecular formula C42H60O4 and a molecular weight of 628.94 g/mol. Its IUPAC name is (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Name(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
PubChem CID23165806
Molecular FormulaC42H60O4
Molecular Weight628.94 g/mol
Exact Mass628.45
IUPAC Name(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccccc3OC(C)CCC)cc2)cc1
InChIInChI=1S/C42H60O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-33-44-35(4)36-25-27-37(28-26-36)38-29-31-39(32-30-38)42(43)46-41-24-20-19-23-40(41)45-34(3)22-6-2/h19-20,23-32,34-35H,5-18,21-22,33H2,1-4H3
InChIKeyXKQQAETYQXSVQY-UHFFFAOYSA-N
XLogP12.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 54548892
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
(2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate
CID 139681052
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18950141

Frequently Asked Questions

What is the IUPAC name of (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate?
The IUPAC name of (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate (CID 23165806) is (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate.
What is the SMILES notation for (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate?
The canonical SMILES for (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate is CCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccccc3OC(C)CCC)cc2)cc1.
What is the InChIKey of (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate?
The InChIKey is XKQQAETYQXSVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-33-44-35(4)36-25-27-37(28-26-36)38-29-31-39(32-30-38)42(43)46-41-24-20-19-23-40(41)45-34(3)22-6-2/h19-20,23-32,34-35H,5-18,21-22,33H2,1-4H3.
What are the key properties of (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate?
(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate has a molecular weight of 628.94 g/mol, XLogP of 12.70, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate is sourced from PubChem (CID 23165806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).