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

C32H40O4 — CID 14669785

IUPAC(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
SMILESCCCCCC[C@H](C)Oc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C32H40O4/c1-4-6-8-9-11-25(3)35-30-18-16-27(17-19-30)26-12-14-28(15-13-26)32(33)36-31-22-20-29(21-23-31)34-24-10-7-5-2/h12-23,25H,4-11,24H2,1-3H3/t25-/m0/s1
InChIKeyYNNNCXUDPRPGCR-VWLOTQADSA-N
MW488.67 g/mol
LogP8.88
Rot. Bonds15

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

(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate (PubChem CID 14669785) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
PubChem CID14669785
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
SMILESCCCCCC[C@H](C)Oc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C32H40O4/c1-4-6-8-9-11-25(3)35-30-18-16-27(17-19-30)26-12-14-28(15-13-26)32(33)36-31-22-20-29(21-23-31)34-24-10-7-5-2/h12-23,25H,4-11,24H2,1-3H3/t25-/m0/s1
InChIKeyYNNNCXUDPRPGCR-VWLOTQADSA-N
XLogP8.88
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 ≤ 58.88
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-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[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
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
The IUPAC name of (4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate (CID 14669785) is (4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for (4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for (4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate is CCCCCC[C@H](C)Oc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCC)cc3)cc2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
The InChIKey is YNNNCXUDPRPGCR-VWLOTQADSA-N. The full InChI is InChI=1S/C32H40O4/c1-4-6-8-9-11-25(3)35-30-18-16-27(17-19-30)26-12-14-28(15-13-26)32(33)36-31-22-20-29(21-23-31)34-24-10-7-5-2/h12-23,25H,4-11,24H2,1-3H3/t25-/m0/s1.
What are the key properties of (4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate has a molecular weight of 488.67 g/mol, XLogP of 8.88, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 14669785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).