[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate

C32H40O4 — CID 67925803

IUPAC[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
SMILESCCCCCC[C@H](C)Oc1ccc(-c2ccc(C(=O)Oc3ccc(CCOCCC)cc3)cc2)cc1
InChIInChI=1S/C32H40O4/c1-4-6-7-8-9-25(3)35-30-20-16-28(17-21-30)27-12-14-29(15-13-27)32(33)36-31-18-10-26(11-19-31)22-24-34-23-5-2/h10-21,25H,4-9,22-24H2,1-3H3/t25-/m0/s1
InChIKeyJBQQZTQORFTNQE-VWLOTQADSA-N
MW488.67 g/mol
LogP8.28
Rot. Bonds15

About [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate

[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate (PubChem CID 67925803) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Name[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
PubChem CID67925803
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
SMILESCCCCCC[C@H](C)Oc1ccc(-c2ccc(C(=O)Oc3ccc(CCOCCC)cc3)cc2)cc1
InChIInChI=1S/C32H40O4/c1-4-6-7-8-9-25(3)35-30-20-16-28(17-21-30)27-12-14-29(15-13-27)32(33)36-31-18-10-26(11-19-31)22-24-34-23-5-2/h10-21,25H,4-9,22-24H2,1-3H3/t25-/m0/s1
InChIKeyJBQQZTQORFTNQE-VWLOTQADSA-N
XLogP8.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 58.28
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'}

Analyze [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate with MolForge

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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-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152801
[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate
CID 67843623
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[4-(4-decyl-3-methylphenyl)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152799

Frequently Asked Questions

What is the IUPAC name of [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
The IUPAC name of [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate (CID 67925803) is [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate is CCCCCC[C@H](C)Oc1ccc(-c2ccc(C(=O)Oc3ccc(CCOCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
The InChIKey is JBQQZTQORFTNQE-VWLOTQADSA-N. The full InChI is InChI=1S/C32H40O4/c1-4-6-7-8-9-25(3)35-30-20-16-28(17-21-30)27-12-14-29(15-13-27)32(33)36-31-18-10-26(11-19-31)22-24-34-23-5-2/h10-21,25H,4-9,22-24H2,1-3H3/t25-/m0/s1.
What are the key properties of [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate has a molecular weight of 488.67 g/mol, XLogP of 8.28, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 67925803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).