(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate

C43H62O3 — CID 57195388

IUPAC(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C43H62O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-45-36(3)38-25-27-39(28-26-38)40-29-31-41(32-30-40)43(44)46-42-33-23-37(24-34-42)22-7-5-2/h23-34,36H,4-22,35H2,1-3H3
InChIKeyIHAIIHFIKJLOLL-UHFFFAOYSA-N
MW626.97 g/mol
LogP13.25
Rot. Bonds25

About (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate

(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate (PubChem CID 57195388) has the molecular formula C43H62O3 and a molecular weight of 626.97 g/mol. Its IUPAC name is (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
PubChem CID57195388
Molecular FormulaC43H62O3
Molecular Weight626.97 g/mol
Exact Mass626.47
IUPAC Name(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C43H62O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-45-36(3)38-25-27-39(28-26-38)40-29-31-41(32-30-40)43(44)46-42-33-23-37(24-34-42)22-7-5-2/h23-34,36H,4-22,35H2,1-3H3
InChIKeyIHAIIHFIKJLOLL-UHFFFAOYSA-N
XLogP13.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.97
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
CID 56974231
[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-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate?
The IUPAC name of (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate (CID 57195388) is (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate.
What is the SMILES notation for (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate?
The canonical SMILES for (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate is CCCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1.
What is the InChIKey of (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate?
The InChIKey is IHAIIHFIKJLOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-45-36(3)38-25-27-39(28-26-38)40-29-31-41(32-30-40)43(44)46-42-33-23-37(24-34-42)22-7-5-2/h23-34,36H,4-22,35H2,1-3H3.
What are the key properties of (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate?
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate has a molecular weight of 626.97 g/mol, XLogP of 13.25, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate is sourced from PubChem (CID 57195388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).