8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate

C37H38O6 — CID 100957989

IUPAC8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate
SMILESCC(=O)Oc1ccc(Cc2ccc(OCCCCCCCCOC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C37H38O6/c1-28(38)43-35-23-15-30(16-24-35)27-29-13-21-34(22-14-29)41-25-9-4-2-3-5-10-26-42-37(40)33-19-17-32(18-20-33)36(39)31-11-7-6-8-12-31/h6-8,11-24H,2-5,9-10,25-27H2,1H3
InChIKeyJXMNDBGQNTTWKN-UHFFFAOYSA-N
MW578.71 g/mol
LogP8.01
Rot. Bonds16

About 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate

8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate (PubChem CID 100957989) has the molecular formula C37H38O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate.

Molecular Properties

Compound Name8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate
PubChem CID100957989
Molecular FormulaC37H38O6
Molecular Weight578.71 g/mol
Exact Mass578.27
IUPAC Name8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate
SMILESCC(=O)Oc1ccc(Cc2ccc(OCCCCCCCCOC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C37H38O6/c1-28(38)43-35-23-15-30(16-24-35)27-29-13-21-34(22-14-29)41-25-9-4-2-3-5-10-26-42-37(40)33-19-17-32(18-20-33)36(39)31-11-7-6-8-12-31/h6-8,11-24H,2-5,9-10,25-27H2,1H3
InChIKeyJXMNDBGQNTTWKN-UHFFFAOYSA-N
XLogP8.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 58.01
H-Bond Donors ≤ 50
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-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate
CID 11496808
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
benzyl 4-acetyloxybenzoate
CID 734064
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate?
The IUPAC name of 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate (CID 100957989) is 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate.
What is the SMILES notation for 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate?
The canonical SMILES for 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate is CC(=O)Oc1ccc(Cc2ccc(OCCCCCCCCOC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate?
The InChIKey is JXMNDBGQNTTWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O6/c1-28(38)43-35-23-15-30(16-24-35)27-29-13-21-34(22-14-29)41-25-9-4-2-3-5-10-26-42-37(40)33-19-17-32(18-20-33)36(39)31-11-7-6-8-12-31/h6-8,11-24H,2-5,9-10,25-27H2,1H3.
What are the key properties of 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate?
8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate has a molecular weight of 578.71 g/mol, XLogP of 8.01, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate is sourced from PubChem (CID 100957989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).