(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate

C27H28O4 — CID 87398377

IUPAC(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
SMILESCCCc1cc(CC)c(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C27H28O4/c1-4-13-22-18-19(5-2)23(6-3)25(31-27(29)21-16-11-8-12-17-21)24(22)30-26(28)20-14-9-7-10-15-20/h7-12,14-18H,4-6,13H2,1-3H3
InChIKeyAZZQVPURFIFMQR-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.20
Rot. Bonds8

About (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate

(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate (PubChem CID 87398377) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
PubChem CID87398377
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
SMILESCCCc1cc(CC)c(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C27H28O4/c1-4-13-22-18-19(5-2)23(6-3)25(31-27(29)21-16-11-8-12-17-21)24(22)30-26(28)20-14-9-7-10-15-20/h7-12,14-18H,4-6,13H2,1-3H3
InChIKeyAZZQVPURFIFMQR-UHFFFAOYSA-N
XLogP6.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
CID 87397239
(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
CID 87398903
[2-benzoyloxy-3,4-di(propan-2-yl)-6-propylphenyl] benzoate
CID 87397433
(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
CID 87394111
(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
CID 87398676
(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
CID 87397213
(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate
CID 87397978
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
CID 87394084
(2-benzoyloxy-6-ethyl-3,4-diphenylphenyl) benzoate
CID 87393935
(2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate
CID 14579772
(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
benzoyloxycarbonyl 2,4-dipropylbenzoate
CID 175108274

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate (CID 87398377) is (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate is CCCc1cc(CC)c(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate?
The InChIKey is AZZQVPURFIFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-4-13-22-18-19(5-2)23(6-3)25(31-27(29)21-16-11-8-12-17-21)24(22)30-26(28)20-14-9-7-10-15-20/h7-12,14-18H,4-6,13H2,1-3H3.
What are the key properties of (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate?
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate has a molecular weight of 416.52 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate is sourced from PubChem (CID 87398377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).