(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate

C20H24O3 — CID 91726746

IUPAC(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
SMILESCCOc1ccc(OC(=O)c2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C20H24O3/c1-4-15(3)14-16-6-8-17(9-7-16)20(21)23-19-12-10-18(11-13-19)22-5-2/h6-13,15H,4-5,14H2,1-3H3
InChIKeyDVGJOQRFLIDIFW-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.89
Rot. Bonds7

About (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate

(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate (PubChem CID 91726746) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
PubChem CID91726746
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
SMILESCCOc1ccc(OC(=O)c2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C20H24O3/c1-4-15(3)14-16-6-8-17(9-7-16)20(21)23-19-12-10-18(11-13-19)22-5-2/h6-13,15H,4-5,14H2,1-3H3
InChIKeyDVGJOQRFLIDIFW-UHFFFAOYSA-N
XLogP4.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.89
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

[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-ethoxybenzoate
CID 58003994
(4-ethoxyphenyl) 4-methoxycarbonyloxybenzoate
CID 14534505
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate?
The IUPAC name of (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate (CID 91726746) is (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate.
What is the SMILES notation for (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate?
The canonical SMILES for (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate is CCOc1ccc(OC(=O)c2ccc(CC(C)CC)cc2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate?
The InChIKey is DVGJOQRFLIDIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-4-15(3)14-16-6-8-17(9-7-16)20(21)23-19-12-10-18(11-13-19)22-5-2/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate?
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate has a molecular weight of 312.41 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 4-(2-methylbutyl)benzoate is sourced from PubChem (CID 91726746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).