[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate

C61H98O6 — CID 102089189

IUPAC[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3ccc(O)cc3)cc2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-48-64-58-51-55(61(63)67-57-46-42-54(43-47-57)53-40-44-56(62)45-41-53)52-59(65-49-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58)66-50-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-47,51-52,62H,4-39,48-50H2,1-3H3
InChIKeyKKBYWPNLSHQXPB-UHFFFAOYSA-N
MW927.45 g/mol
LogP19.52
Rot. Bonds45

About [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate

[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate (PubChem CID 102089189) has the molecular formula C61H98O6 and a molecular weight of 927.45 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
PubChem CID102089189
Molecular FormulaC61H98O6
Molecular Weight927.45 g/mol
Exact Mass926.74
IUPAC Name[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3ccc(O)cc3)cc2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-48-64-58-51-55(61(63)67-57-46-42-54(43-47-57)53-40-44-56(62)45-41-53)52-59(65-49-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58)66-50-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-47,51-52,62H,4-39,48-50H2,1-3H3
InChIKeyKKBYWPNLSHQXPB-UHFFFAOYSA-N
XLogP19.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.45
LogP ≤ 519.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate
CID 101334700
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
[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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
CID 102491957
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate
CID 102491953
10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate
CID 102197431

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate?
The IUPAC name of [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate (CID 102089189) is [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate.
What is the SMILES notation for [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate?
The canonical SMILES for [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate is CCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3ccc(O)cc3)cc2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC.
What is the InChIKey of [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate?
The InChIKey is KKBYWPNLSHQXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-48-64-58-51-55(61(63)67-57-46-42-54(43-47-57)53-40-44-56(62)45-41-53)52-59(65-49-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58)66-50-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-47,51-52,62H,4-39,48-50H2,1-3H3.
What are the key properties of [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate?
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate has a molecular weight of 927.45 g/mol, XLogP of 19.52, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate is sourced from PubChem (CID 102089189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).