(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate

C21H26O5 — CID 142377359

IUPAC(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
SMILESCOCCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H26O5/c1-23-15-5-3-4-6-16-25-19-9-7-17(8-10-19)21(22)26-20-13-11-18(24-2)12-14-20/h7-14H,3-6,15-16H2,1-2H3
InChIKeyHGBLXOVWRHGOMY-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.50
Rot. Bonds11

About (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate

(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate (PubChem CID 142377359) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
PubChem CID142377359
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
SMILESCOCCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H26O5/c1-23-15-5-3-4-6-16-25-19-9-7-17(8-10-19)21(22)26-20-13-11-18(24-2)12-14-20/h7-14H,3-6,15-16H2,1-2H3
InChIKeyHGBLXOVWRHGOMY-UHFFFAOYSA-N
XLogP4.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate
CID 20730702
(4-methoxyphenyl) 4-[6-[dimethoxy(methyl)silyl]hexoxy]benzoate
CID 101407909
(4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate
CID 101015178
(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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate?
The IUPAC name of (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate (CID 142377359) is (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate?
The canonical SMILES for (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate is COCCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate?
The InChIKey is HGBLXOVWRHGOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-23-15-5-3-4-6-16-25-19-9-7-17(8-10-19)21(22)26-20-13-11-18(24-2)12-14-20/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate?
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate has a molecular weight of 358.43 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate is sourced from PubChem (CID 142377359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).