3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate

C24H22O4 — CID 17161412

IUPAC3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C(=O)OCCCc3ccccc3)c2)cc1
InChIInChI=1S/C24H22O4/c1-18-12-14-20(15-13-18)24(26)28-22-11-5-10-21(17-22)23(25)27-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17H,6,9,16H2,1H3
InChIKeyJLSMXCKOYBYEKJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.00
Rot. Bonds7

About 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate

3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate (PubChem CID 17161412) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
PubChem CID17161412
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C(=O)OCCCc3ccccc3)c2)cc1
InChIInChI=1S/C24H22O4/c1-18-12-14-20(15-13-18)24(26)28-22-11-5-10-21(17-22)23(25)27-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17H,6,9,16H2,1H3
InChIKeyJLSMXCKOYBYEKJ-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate?
The IUPAC name of 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate (CID 17161412) is 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate.
What is the SMILES notation for 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate?
The canonical SMILES for 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate is Cc1ccc(C(=O)Oc2cccc(C(=O)OCCCc3ccccc3)c2)cc1.
What is the InChIKey of 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate?
The InChIKey is JLSMXCKOYBYEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-18-12-14-20(15-13-18)24(26)28-22-11-5-10-21(17-22)23(25)27-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17H,6,9,16H2,1H3.
What are the key properties of 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate?
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate has a molecular weight of 374.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate is sourced from PubChem (CID 17161412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).