(4-methylphenyl) 4-butoxybenzoate

C18H20O3 — CID 23011518

IUPAC(4-methylphenyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O3/c1-3-4-13-20-16-11-7-15(8-12-16)18(19)21-17-9-5-14(2)6-10-17/h5-12H,3-4,13H2,1-2H3
InChIKeyYFDADOWCVBYMQW-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.39
Rot. Bonds6

About (4-methylphenyl) 4-butoxybenzoate

(4-methylphenyl) 4-butoxybenzoate (PubChem CID 23011518) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (4-methylphenyl) 4-butoxybenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-butoxybenzoate
PubChem CID23011518
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(4-methylphenyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O3/c1-3-4-13-20-16-11-7-15(8-12-16)18(19)21-17-9-5-14(2)6-10-17/h5-12H,3-4,13H2,1-2H3
InChIKeyYFDADOWCVBYMQW-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

(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-butoxybenzoate?
The IUPAC name of (4-methylphenyl) 4-butoxybenzoate (CID 23011518) is (4-methylphenyl) 4-butoxybenzoate.
What is the SMILES notation for (4-methylphenyl) 4-butoxybenzoate?
The canonical SMILES for (4-methylphenyl) 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-butoxybenzoate?
The InChIKey is YFDADOWCVBYMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-4-13-20-16-11-7-15(8-12-16)18(19)21-17-9-5-14(2)6-10-17/h5-12H,3-4,13H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-butoxybenzoate?
(4-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 (4-methylphenyl) 4-butoxybenzoate is sourced from PubChem (CID 23011518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).