(4-pentoxyphenyl) 4-methylbenzoate

C19H22O3 — CID 58933293

IUPAC(4-pentoxyphenyl) 4-methylbenzoate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O3/c1-3-4-5-14-21-17-10-12-18(13-11-17)22-19(20)16-8-6-15(2)7-9-16/h6-13H,3-5,14H2,1-2H3
InChIKeyAZBINBUFYHAQBA-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.78
Rot. Bonds7

About (4-pentoxyphenyl) 4-methylbenzoate

(4-pentoxyphenyl) 4-methylbenzoate (PubChem CID 58933293) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (4-pentoxyphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 4-methylbenzoate
PubChem CID58933293
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(4-pentoxyphenyl) 4-methylbenzoate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O3/c1-3-4-5-14-21-17-10-12-18(13-11-17)22-19(20)16-8-6-15(2)7-9-16/h6-13H,3-5,14H2,1-2H3
InChIKeyAZBINBUFYHAQBA-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
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-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(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-pentoxyphenyl) 4-methylbenzoate?
The IUPAC name of (4-pentoxyphenyl) 4-methylbenzoate (CID 58933293) is (4-pentoxyphenyl) 4-methylbenzoate.
What is the SMILES notation for (4-pentoxyphenyl) 4-methylbenzoate?
The canonical SMILES for (4-pentoxyphenyl) 4-methylbenzoate is CCCCCOc1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 4-methylbenzoate?
The InChIKey is AZBINBUFYHAQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-3-4-5-14-21-17-10-12-18(13-11-17)22-19(20)16-8-6-15(2)7-9-16/h6-13H,3-5,14H2,1-2H3.
What are the key properties of (4-pentoxyphenyl) 4-methylbenzoate?
(4-pentoxyphenyl) 4-methylbenzoate has a molecular weight of 298.38 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 4-methylbenzoate is sourced from PubChem (CID 58933293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).