[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate

C41H48O4 — CID 20688225

IUPAC[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H48O4/c1-5-7-9-11-13-31-15-19-33(20-16-31)39(42)44-37-27-23-35(24-28-37)41(3,4)36-25-29-38(30-26-36)45-40(43)34-21-17-32(18-22-34)14-12-10-8-6-2/h15-30H,5-14H2,1-4H3
InChIKeyGOEKOVWANAZJOO-UHFFFAOYSA-N
MW604.83 g/mol
LogP10.70
Rot. Bonds16

About [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate

[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate (PubChem CID 20688225) has the molecular formula C41H48O4 and a molecular weight of 604.83 g/mol. Its IUPAC name is [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
PubChem CID20688225
Molecular FormulaC41H48O4
Molecular Weight604.83 g/mol
Exact Mass604.36
IUPAC Name[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H48O4/c1-5-7-9-11-13-31-15-19-33(20-16-31)39(42)44-37-27-23-35(24-28-37)41(3,4)36-25-29-38(30-26-36)45-40(43)34-21-17-32(18-22-34)14-12-10-8-6-2/h15-30H,5-14H2,1-4H3
InChIKeyGOEKOVWANAZJOO-UHFFFAOYSA-N
XLogP10.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 510.70
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

4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
phenyl 4-octadecylbenzoate
CID 23321542
pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride
CID 173376215
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
CID 102425089

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate?
The IUPAC name of [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate (CID 20688225) is [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate.
What is the SMILES notation for [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate?
The canonical SMILES for [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(CCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate?
The InChIKey is GOEKOVWANAZJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O4/c1-5-7-9-11-13-31-15-19-33(20-16-31)39(42)44-37-27-23-35(24-28-37)41(3,4)36-25-29-38(30-26-36)45-40(43)34-21-17-32(18-22-34)14-12-10-8-6-2/h15-30H,5-14H2,1-4H3.
What are the key properties of [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate?
[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate has a molecular weight of 604.83 g/mol, XLogP of 10.70, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate is sourced from PubChem (CID 20688225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).