(4-methoxyphenyl) 4-hexadecoxybenzoate

C30H44O4 — CID 4038467

IUPAC(4-methoxyphenyl) 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-33-28-19-17-26(18-20-28)30(31)34-29-23-21-27(32-2)22-24-29/h17-24H,3-16,25H2,1-2H3
InChIKeyUWRBMRBKAPUALC-UHFFFAOYSA-N
MW468.68 g/mol
LogP8.77
Rot. Bonds19

About (4-methoxyphenyl) 4-hexadecoxybenzoate

(4-methoxyphenyl) 4-hexadecoxybenzoate (PubChem CID 4038467) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-hexadecoxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-hexadecoxybenzoate
PubChem CID4038467
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(4-methoxyphenyl) 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-33-28-19-17-26(18-20-28)30(31)34-29-23-21-27(32-2)22-24-29/h17-24H,3-16,25H2,1-2H3
InChIKeyUWRBMRBKAPUALC-UHFFFAOYSA-N
XLogP8.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
(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-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-hexadecoxybenzoate?
The IUPAC name of (4-methoxyphenyl) 4-hexadecoxybenzoate (CID 4038467) is (4-methoxyphenyl) 4-hexadecoxybenzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-hexadecoxybenzoate?
The canonical SMILES for (4-methoxyphenyl) 4-hexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-hexadecoxybenzoate?
The InChIKey is UWRBMRBKAPUALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-33-28-19-17-26(18-20-28)30(31)34-29-23-21-27(32-2)22-24-29/h17-24H,3-16,25H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-hexadecoxybenzoate?
(4-methoxyphenyl) 4-hexadecoxybenzoate has a molecular weight of 468.68 g/mol, XLogP of 8.77, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-hexadecoxybenzoate is sourced from PubChem (CID 4038467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).