(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate

C30H36O3 — CID 57239550

IUPAC(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate
SMILESCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(C(CC)CCC)cc3)cc2)cc1
InChIInChI=1S/C30H36O3/c1-5-8-23(7-3)25-17-19-29(20-18-25)33-30(31)28-15-13-27(14-16-28)26-11-9-24(10-12-26)22(4)32-21-6-2/h9-20,22-23H,5-8,21H2,1-4H3
InChIKeyNPRPTTSWUUWTNV-UHFFFAOYSA-N
MW444.62 g/mol
LogP8.35
Rot. Bonds11

About (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate

(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate (PubChem CID 57239550) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate
PubChem CID57239550
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate
SMILESCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(C(CC)CCC)cc3)cc2)cc1
InChIInChI=1S/C30H36O3/c1-5-8-23(7-3)25-17-19-29(20-18-25)33-30(31)28-15-13-27(14-16-28)26-11-9-24(10-12-26)22(4)32-21-6-2/h9-20,22-23H,5-8,21H2,1-4H3
InChIKeyNPRPTTSWUUWTNV-UHFFFAOYSA-N
XLogP8.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
[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
phenyl 4-hexan-3-ylbenzoate
CID 57201082
(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-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
CID 54429782
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194

Frequently Asked Questions

What is the IUPAC name of (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate?
The IUPAC name of (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate (CID 57239550) is (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate.
What is the SMILES notation for (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate?
The canonical SMILES for (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate is CCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(C(CC)CCC)cc3)cc2)cc1.
What is the InChIKey of (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate?
The InChIKey is NPRPTTSWUUWTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O3/c1-5-8-23(7-3)25-17-19-29(20-18-25)33-30(31)28-15-13-27(14-16-28)26-11-9-24(10-12-26)22(4)32-21-6-2/h9-20,22-23H,5-8,21H2,1-4H3.
What are the key properties of (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate?
(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate has a molecular weight of 444.62 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate is sourced from PubChem (CID 57239550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).