methyl 4-(4-pentylphenoxy)benzoate

C19H22O3 — CID 142415116

IUPACmethyl 4-(4-pentylphenoxy)benzoate
SMILESCCCCCc1ccc(Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H22O3/c1-3-4-5-6-15-7-11-17(12-8-15)22-18-13-9-16(10-14-18)19(20)21-2/h7-14H,3-6H2,1-2H3
InChIKeyJELDBHNDYZBJGG-UHFFFAOYSA-N
MW298.38 g/mol
LogP5.00
Rot. Bonds7

About methyl 4-(4-pentylphenoxy)benzoate

methyl 4-(4-pentylphenoxy)benzoate (PubChem CID 142415116) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 4-(4-pentylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-pentylphenoxy)benzoate
PubChem CID142415116
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namemethyl 4-(4-pentylphenoxy)benzoate
SMILESCCCCCc1ccc(Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H22O3/c1-3-4-5-6-15-7-11-17(12-8-15)22-18-13-9-16(10-14-18)19(20)21-2/h7-14H,3-6H2,1-2H3
InChIKeyJELDBHNDYZBJGG-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-pentylphenoxy)benzoate?
The IUPAC name of methyl 4-(4-pentylphenoxy)benzoate (CID 142415116) is methyl 4-(4-pentylphenoxy)benzoate.
What is the SMILES notation for methyl 4-(4-pentylphenoxy)benzoate?
The canonical SMILES for methyl 4-(4-pentylphenoxy)benzoate is CCCCCc1ccc(Oc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-(4-pentylphenoxy)benzoate?
The InChIKey is JELDBHNDYZBJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-3-4-5-6-15-7-11-17(12-8-15)22-18-13-9-16(10-14-18)19(20)21-2/h7-14H,3-6H2,1-2H3.
What are the key properties of methyl 4-(4-pentylphenoxy)benzoate?
methyl 4-(4-pentylphenoxy)benzoate has a molecular weight of 298.38 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-pentylphenoxy)benzoate is sourced from PubChem (CID 142415116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).