[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate

C35H46O4 — CID 14669812

IUPAC[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H46O4/c1-4-6-8-10-11-13-27-37-32-21-15-29(16-22-32)30-17-23-34(24-18-30)39-35(36)31-19-25-33(26-20-31)38-28(3)14-12-9-7-5-2/h15-26,28H,4-14,27H2,1-3H3
InChIKeyLRDBJIDRSWINCK-UHFFFAOYSA-N
MW530.75 g/mol
LogP10.05
Rot. Bonds18

About [4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate

[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate (PubChem CID 14669812) has the molecular formula C35H46O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
PubChem CID14669812
Molecular FormulaC35H46O4
Molecular Weight530.75 g/mol
Exact Mass530.34
IUPAC Name[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H46O4/c1-4-6-8-10-11-13-27-37-32-21-15-29(16-22-32)30-17-23-34(24-18-30)39-35(36)31-19-25-33(26-20-31)38-28(3)14-12-9-7-5-2/h15-26,28H,4-14,27H2,1-3H3
InChIKeyLRDBJIDRSWINCK-UHFFFAOYSA-N
XLogP10.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 510.05
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-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
(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-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate (CID 14669812) is [4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate?
The InChIKey is LRDBJIDRSWINCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O4/c1-4-6-8-10-11-13-27-37-32-21-15-29(16-22-32)30-17-23-34(24-18-30)39-35(36)31-19-25-33(26-20-31)38-28(3)14-12-9-7-5-2/h15-26,28H,4-14,27H2,1-3H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate?
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate has a molecular weight of 530.75 g/mol, XLogP of 10.05, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate is sourced from PubChem (CID 14669812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).