phenyl 3-[(4-propylphenoxy)methyl]benzoate

C23H22O3 — CID 10736361

IUPACphenyl 3-[(4-propylphenoxy)methyl]benzoate
SMILESCCCc1ccc(OCc2cccc(C(=O)Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H22O3/c1-2-7-18-12-14-21(15-13-18)25-17-19-8-6-9-20(16-19)23(24)26-22-10-4-3-5-11-22/h3-6,8-16H,2,7,17H2,1H3
InChIKeyBYXZBGHUCNGHMF-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.44
Rot. Bonds7

About phenyl 3-[(4-propylphenoxy)methyl]benzoate

phenyl 3-[(4-propylphenoxy)methyl]benzoate (PubChem CID 10736361) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is phenyl 3-[(4-propylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namephenyl 3-[(4-propylphenoxy)methyl]benzoate
PubChem CID10736361
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Namephenyl 3-[(4-propylphenoxy)methyl]benzoate
SMILESCCCc1ccc(OCc2cccc(C(=O)Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H22O3/c1-2-7-18-12-14-21(15-13-18)25-17-19-8-6-9-20(16-19)23(24)26-22-10-4-3-5-11-22/h3-6,8-16H,2,7,17H2,1H3
InChIKeyBYXZBGHUCNGHMF-UHFFFAOYSA-N
XLogP5.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
(4-propoxyphenyl) 3-(methoxymethyl)benzoate
CID 55382877
(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
CID 142737532
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
1-phenylmethoxy-3-propylbenzene
CID 58977798
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 71902045
[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate
CID 11123962

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(4-propylphenoxy)methyl]benzoate?
The IUPAC name of phenyl 3-[(4-propylphenoxy)methyl]benzoate (CID 10736361) is phenyl 3-[(4-propylphenoxy)methyl]benzoate.
What is the SMILES notation for phenyl 3-[(4-propylphenoxy)methyl]benzoate?
The canonical SMILES for phenyl 3-[(4-propylphenoxy)methyl]benzoate is CCCc1ccc(OCc2cccc(C(=O)Oc3ccccc3)c2)cc1.
What is the InChIKey of phenyl 3-[(4-propylphenoxy)methyl]benzoate?
The InChIKey is BYXZBGHUCNGHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-2-7-18-12-14-21(15-13-18)25-17-19-8-6-9-20(16-19)23(24)26-22-10-4-3-5-11-22/h3-6,8-16H,2,7,17H2,1H3.
What are the key properties of phenyl 3-[(4-propylphenoxy)methyl]benzoate?
phenyl 3-[(4-propylphenoxy)methyl]benzoate has a molecular weight of 346.43 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(4-propylphenoxy)methyl]benzoate is sourced from PubChem (CID 10736361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).