pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

C33H40O5 — CID 18950141

IUPACpentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OC(C)CCC)cc2)cc1
InChIInChI=1S/C33H40O5/c1-4-6-7-8-9-12-24-36-29-22-20-27(21-23-29)26-16-18-28(19-17-26)32(34)38-31-15-11-10-14-30(31)33(35)37-25(3)13-5-2/h10-11,14-23,25H,4-9,12-13,24H2,1-3H3
InChIKeyYARANHVLWCTDPI-UHFFFAOYSA-N
MW516.68 g/mol
LogP8.66
Rot. Bonds15

About pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (PubChem CID 18950141) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Namepentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
PubChem CID18950141
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Namepentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OC(C)CCC)cc2)cc1
InChIInChI=1S/C33H40O5/c1-4-6-7-8-9-12-24-36-29-22-20-27(21-23-29)26-16-18-28(19-17-26)32(34)38-31-15-11-10-14-30(31)33(35)37-25(3)13-5-2/h10-11,14-23,25H,4-9,12-13,24H2,1-3H3
InChIKeyYARANHVLWCTDPI-UHFFFAOYSA-N
XLogP8.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate
CID 18950140
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
CID 101153379
2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102000231
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (CID 18950141) is pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OC(C)CCC)cc2)cc1.
What is the InChIKey of pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is YARANHVLWCTDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O5/c1-4-6-7-8-9-12-24-36-29-22-20-27(21-23-29)26-16-18-28(19-17-26)32(34)38-31-15-11-10-14-30(31)33(35)37-25(3)13-5-2/h10-11,14-23,25H,4-9,12-13,24H2,1-3H3.
What are the key properties of pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 516.68 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 18950141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).