4-(7,7,7-triphenylheptoxy)benzoate

C32H31O3- — CID 101047769

IUPAC4-(7,7,7-triphenylheptoxy)benzoate
SMILESO=C([O-])c1ccc(OCCCCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H32O3/c33-31(34)26-20-22-30(23-21-26)35-25-13-2-1-12-24-32(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-11,14-23H,1-2,12-13,24-25H2,(H,33,34)/p-1
InChIKeySEXQFKUADZLRJK-UHFFFAOYSA-M
MW463.60 g/mol
LogP6.41
Rot. Bonds12

About 4-(7,7,7-triphenylheptoxy)benzoate

4-(7,7,7-triphenylheptoxy)benzoate (PubChem CID 101047769) has the molecular formula C32H31O3- and a molecular weight of 463.60 g/mol. Its IUPAC name is 4-(7,7,7-triphenylheptoxy)benzoate.

Molecular Properties

Compound Name4-(7,7,7-triphenylheptoxy)benzoate
PubChem CID101047769
Molecular FormulaC32H31O3-
Molecular Weight463.60 g/mol
Exact Mass463.23
IUPAC Name4-(7,7,7-triphenylheptoxy)benzoate
SMILESO=C([O-])c1ccc(OCCCCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H32O3/c33-31(34)26-20-22-30(23-21-26)35-25-13-2-1-12-24-32(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-11,14-23H,1-2,12-13,24-25H2,(H,33,34)/p-1
InChIKeySEXQFKUADZLRJK-UHFFFAOYSA-M
XLogP6.41
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid
CID 54073970
dodecylazanium;4-hexoxybenzoate
CID 141267494
4-undec-10-enoxybenzoate
CID 7009276
ethane;4-octoxybenzoic acid
CID 144740890
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
CID 42232974
decyl-ethyl-dimethylazanium;4-hexoxybenzoate
CID 162085634
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
4-(4-hydroxybutoxy)benzoic acid
CID 15218596

Frequently Asked Questions

What is the IUPAC name of 4-(7,7,7-triphenylheptoxy)benzoate?
The IUPAC name of 4-(7,7,7-triphenylheptoxy)benzoate (CID 101047769) is 4-(7,7,7-triphenylheptoxy)benzoate.
What is the SMILES notation for 4-(7,7,7-triphenylheptoxy)benzoate?
The canonical SMILES for 4-(7,7,7-triphenylheptoxy)benzoate is O=C([O-])c1ccc(OCCCCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(7,7,7-triphenylheptoxy)benzoate?
The InChIKey is SEXQFKUADZLRJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32O3/c33-31(34)26-20-22-30(23-21-26)35-25-13-2-1-12-24-32(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-11,14-23H,1-2,12-13,24-25H2,(H,33,34)/p-1.
What are the key properties of 4-(7,7,7-triphenylheptoxy)benzoate?
4-(7,7,7-triphenylheptoxy)benzoate has a molecular weight of 463.60 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7,7-triphenylheptoxy)benzoate is sourced from PubChem (CID 101047769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).