(4-hexoxyphenyl) 4-methylbenzoate

C20H24O3 — CID 7573884

IUPAC(4-hexoxyphenyl) 4-methylbenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O3/c1-3-4-5-6-15-22-18-11-13-19(14-12-18)23-20(21)17-9-7-16(2)8-10-17/h7-14H,3-6,15H2,1-2H3
InChIKeyXZQAFICUHVFVKG-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.17
Rot. Bonds8

About (4-hexoxyphenyl) 4-methylbenzoate

(4-hexoxyphenyl) 4-methylbenzoate (PubChem CID 7573884) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4-hexoxyphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(4-hexoxyphenyl) 4-methylbenzoate
PubChem CID7573884
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(4-hexoxyphenyl) 4-methylbenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O3/c1-3-4-5-6-15-22-18-11-13-19(14-12-18)23-20(21)17-9-7-16(2)8-10-17/h7-14H,3-6,15H2,1-2H3
InChIKeyXZQAFICUHVFVKG-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.17
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-methylphenyl) 4-butoxybenzoate
CID 23011518
(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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl) 4-methylbenzoate?
The IUPAC name of (4-hexoxyphenyl) 4-methylbenzoate (CID 7573884) is (4-hexoxyphenyl) 4-methylbenzoate.
What is the SMILES notation for (4-hexoxyphenyl) 4-methylbenzoate?
The canonical SMILES for (4-hexoxyphenyl) 4-methylbenzoate is CCCCCCOc1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-hexoxyphenyl) 4-methylbenzoate?
The InChIKey is XZQAFICUHVFVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-4-5-6-15-22-18-11-13-19(14-12-18)23-20(21)17-9-7-16(2)8-10-17/h7-14H,3-6,15H2,1-2H3.
What are the key properties of (4-hexoxyphenyl) 4-methylbenzoate?
(4-hexoxyphenyl) 4-methylbenzoate has a molecular weight of 312.41 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) 4-methylbenzoate is sourced from PubChem (CID 7573884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).