(3-methylphenyl) 4-butoxybenzoate

C18H20O3 — CID 23011521

IUPAC(3-methylphenyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C18H20O3/c1-3-4-12-20-16-10-8-15(9-11-16)18(19)21-17-7-5-6-14(2)13-17/h5-11,13H,3-4,12H2,1-2H3
InChIKeyFFYXEAFMMMJKCY-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.39
Rot. Bonds6

About (3-methylphenyl) 4-butoxybenzoate

(3-methylphenyl) 4-butoxybenzoate (PubChem CID 23011521) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3-methylphenyl) 4-butoxybenzoate.

Molecular Properties

Compound Name(3-methylphenyl) 4-butoxybenzoate
PubChem CID23011521
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(3-methylphenyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C18H20O3/c1-3-4-12-20-16-10-8-15(9-11-16)18(19)21-17-7-5-6-14(2)13-17/h5-11,13H,3-4,12H2,1-2H3
InChIKeyFFYXEAFMMMJKCY-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(3,5-dimethylphenyl) 4-heptoxybenzoate
CID 23011864
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-butoxybenzoate?
The IUPAC name of (3-methylphenyl) 4-butoxybenzoate (CID 23011521) is (3-methylphenyl) 4-butoxybenzoate.
What is the SMILES notation for (3-methylphenyl) 4-butoxybenzoate?
The canonical SMILES for (3-methylphenyl) 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2cccc(C)c2)cc1.
What is the InChIKey of (3-methylphenyl) 4-butoxybenzoate?
The InChIKey is FFYXEAFMMMJKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-4-12-20-16-10-8-15(9-11-16)18(19)21-17-7-5-6-14(2)13-17/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of (3-methylphenyl) 4-butoxybenzoate?
(3-methylphenyl) 4-butoxybenzoate has a molecular weight of 284.36 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-butoxybenzoate is sourced from PubChem (CID 23011521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).