[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate

C28H32O4 — CID 67843623

IUPAC[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@H](C)COC)cc3)cc2)cc1
InChIInChI=1S/C28H32O4/c1-4-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)28(29)32-27-18-16-26(17-19-27)31-21(2)20-30-3/h8-19,21H,4-7,20H2,1-3H3/t21-/m1/s1
InChIKeyPYDHLGHLFOCBTH-OAQYLSRUSA-N
MW432.56 g/mol
LogP6.72
Rot. Bonds11

About [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate

[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate (PubChem CID 67843623) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate
PubChem CID67843623
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@H](C)COC)cc3)cc2)cc1
InChIInChI=1S/C28H32O4/c1-4-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)28(29)32-27-18-16-26(17-19-27)31-21(2)20-30-3/h8-19,21H,4-7,20H2,1-3H3/t21-/m1/s1
InChIKeyPYDHLGHLFOCBTH-OAQYLSRUSA-N
XLogP6.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.72
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-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate
CID 157472710
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate?
The IUPAC name of [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate (CID 67843623) is [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate.
What is the SMILES notation for [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate?
The canonical SMILES for [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@H](C)COC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate?
The InChIKey is PYDHLGHLFOCBTH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32O4/c1-4-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)28(29)32-27-18-16-26(17-19-27)31-21(2)20-30-3/h8-19,21H,4-7,20H2,1-3H3/t21-/m1/s1.
What are the key properties of [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate?
[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate has a molecular weight of 432.56 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 67843623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).