(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate

C30H33O6- — CID 18637919

IUPAC(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@H](C)C(=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C30H34O6/c1-3-4-5-6-7-8-21-34-26-15-13-24(14-16-26)23-9-11-25(12-10-23)30(33)36-28-19-17-27(18-20-28)35-22(2)29(31)32/h9-20,22H,3-8,21H2,1-2H3,(H,31,32)/p-1/t22-/m1/s1
InChIKeyKNWUFRKMIBMFHB-JOCHJYFZSA-M
MW489.59 g/mol
LogP5.83
Rot. Bonds14

About (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate

(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate (PubChem CID 18637919) has the molecular formula C30H33O6- and a molecular weight of 489.59 g/mol. Its IUPAC name is (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate.

Molecular Properties

Compound Name(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
PubChem CID18637919
Molecular FormulaC30H33O6-
Molecular Weight489.59 g/mol
Exact Mass489.23
IUPAC Name(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@H](C)C(=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C30H34O6/c1-3-4-5-6-7-8-21-34-26-15-13-24(14-16-26)23-9-11-25(12-10-23)30(33)36-28-19-17-27(18-20-28)35-22(2)29(31)32/h9-20,22H,3-8,21H2,1-2H3,(H,31,32)/p-1/t22-/m1/s1
InChIKeyKNWUFRKMIBMFHB-JOCHJYFZSA-M
XLogP5.83
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
[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-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate
CID 101354081
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
CID 102214569
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate?
The IUPAC name of (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate (CID 18637919) is (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate.
What is the SMILES notation for (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate?
The canonical SMILES for (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@H](C)C(=O)[O-])cc3)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate?
The InChIKey is KNWUFRKMIBMFHB-JOCHJYFZSA-M. The full InChI is InChI=1S/C30H34O6/c1-3-4-5-6-7-8-21-34-26-15-13-24(14-16-26)23-9-11-25(12-10-23)30(33)36-28-19-17-27(18-20-28)35-22(2)29(31)32/h9-20,22H,3-8,21H2,1-2H3,(H,31,32)/p-1/t22-/m1/s1.
What are the key properties of (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate?
(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate has a molecular weight of 489.59 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate is sourced from PubChem (CID 18637919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).