[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate

C30H36O4 — CID 20805392

IUPAC[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
SMILESCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C30H36O4/c1-4-6-7-21-32-27-14-8-24(9-15-27)25-10-18-29(19-11-25)34-30(31)26-12-16-28(17-13-26)33-22-20-23(3)5-2/h8-19,23H,4-7,20-22H2,1-3H3
InChIKeyZBQXTNILCILVMG-UHFFFAOYSA-N
MW460.61 g/mol
LogP7.96
Rot. Bonds13

About [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate

[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate (PubChem CID 20805392) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate.

Molecular Properties

Compound Name[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
PubChem CID20805392
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
SMILESCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C30H36O4/c1-4-6-7-21-32-27-14-8-24(9-15-27)25-10-18-29(19-11-25)34-30(31)26-12-16-28(17-13-26)33-22-20-23(3)5-2/h8-19,23H,4-7,20-22H2,1-3H3
InChIKeyZBQXTNILCILVMG-UHFFFAOYSA-N
XLogP7.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.96
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-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate?
The IUPAC name of [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate (CID 20805392) is [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate.
What is the SMILES notation for [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate?
The canonical SMILES for [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate is CCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate?
The InChIKey is ZBQXTNILCILVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4/c1-4-6-7-21-32-27-14-8-24(9-15-27)25-10-18-29(19-11-25)34-30(31)26-12-16-28(17-13-26)33-22-20-23(3)5-2/h8-19,23H,4-7,20-22H2,1-3H3.
What are the key properties of [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate?
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate has a molecular weight of 460.61 g/mol, XLogP of 7.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate is sourced from PubChem (CID 20805392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).