16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate

C35H46O3 — CID 139650319

IUPAC16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
SMILESO=C(OCCCCCCCCCCCCCCCCO)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C35H46O3/c36-28-18-11-9-7-5-3-1-2-4-6-8-10-12-19-29-38-35(37)32-26-24-31(25-27-32)34-23-17-16-22-33(34)30-20-14-13-15-21-30/h13-17,20-27,36H,1-12,18-19,28-29H2
InChIKeyFTXKCMBGJNQVOJ-UHFFFAOYSA-N
MW514.75 g/mol
LogP9.63
Rot. Bonds19

About 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate

16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate (PubChem CID 139650319) has the molecular formula C35H46O3 and a molecular weight of 514.75 g/mol. Its IUPAC name is 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate.

Molecular Properties

Compound Name16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
PubChem CID139650319
Molecular FormulaC35H46O3
Molecular Weight514.75 g/mol
Exact Mass514.34
IUPAC Name16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
SMILESO=C(OCCCCCCCCCCCCCCCCO)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C35H46O3/c36-28-18-11-9-7-5-3-1-2-4-6-8-10-12-19-29-38-35(37)32-26-24-31(25-27-32)34-23-17-16-22-33(34)30-20-14-13-15-21-30/h13-17,20-27,36H,1-12,18-19,28-29H2
InChIKeyFTXKCMBGJNQVOJ-UHFFFAOYSA-N
XLogP9.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
4-hydroxybutyl 3-fluoro-4-phenylbenzoate
CID 91376358
ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate
CID 159899661
octyl 4-(2-chlorophenyl)benzoate
CID 13072337
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
pentyl 4-(2-phenylbenzoyl)benzoate
CID 118469468

Frequently Asked Questions

What is the IUPAC name of 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate?
The IUPAC name of 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate (CID 139650319) is 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate.
What is the SMILES notation for 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate?
The canonical SMILES for 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate is O=C(OCCCCCCCCCCCCCCCCO)c1ccc(-c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate?
The InChIKey is FTXKCMBGJNQVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O3/c36-28-18-11-9-7-5-3-1-2-4-6-8-10-12-19-29-38-35(37)32-26-24-31(25-27-32)34-23-17-16-22-33(34)30-20-14-13-15-21-30/h13-17,20-27,36H,1-12,18-19,28-29H2.
What are the key properties of 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate?
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate has a molecular weight of 514.75 g/mol, XLogP of 9.63, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate is sourced from PubChem (CID 139650319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).