[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate

C35H45BrO3 — CID 19847016

IUPAC[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)c(Br)c3)cc2)cc1
InChIInChI=1S/C35H45BrO3/c1-3-5-7-9-11-13-15-30-16-17-31(27-34(30)36)35(37)39-33-24-20-29(21-25-33)28-18-22-32(23-19-28)38-26-14-12-10-8-6-4-2/h16-25,27H,3-15,26H2,1-2H3
InChIKeyBLDQXJAMYSKNLT-UHFFFAOYSA-N
MW593.65 g/mol
LogP10.98
Rot. Bonds18

About [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate

[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate (PubChem CID 19847016) has the molecular formula C35H45BrO3 and a molecular weight of 593.65 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate
PubChem CID19847016
Molecular FormulaC35H45BrO3
Molecular Weight593.65 g/mol
Exact Mass592.26
IUPAC Name[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)c(Br)c3)cc2)cc1
InChIInChI=1S/C35H45BrO3/c1-3-5-7-9-11-13-15-30-16-17-31(27-34(30)36)35(37)39-33-24-20-29(21-25-33)28-18-22-32(23-19-28)38-26-14-12-10-8-6-4-2/h16-25,27H,3-15,26H2,1-2H3
InChIKeyBLDQXJAMYSKNLT-UHFFFAOYSA-N
XLogP10.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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] 3-bromo-4-pentoxybenzoate
CID 19846838
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
CID 21247003
[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-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate
CID 19846915
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
CID 101107344
bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
CID 101117995
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate (CID 19847016) is [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)c(Br)c3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate?
The InChIKey is BLDQXJAMYSKNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45BrO3/c1-3-5-7-9-11-13-15-30-16-17-31(27-34(30)36)35(37)39-33-24-20-29(21-25-33)28-18-22-32(23-19-28)38-26-14-12-10-8-6-4-2/h16-25,27H,3-15,26H2,1-2H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate?
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate has a molecular weight of 593.65 g/mol, XLogP of 10.98, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate is sourced from PubChem (CID 19847016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).