[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate

C29H32O6 — CID 101022439

IUPAC[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C29H32O6/c1-3-4-5-6-7-8-21-33-25-17-19-27(20-18-25)35-29(31)23-11-15-26(16-12-23)34-28(30)22-9-13-24(32-2)14-10-22/h9-20H,3-8,21H2,1-2H3
InChIKeyXMMBKDFHLYJBLX-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.87
Rot. Bonds13

About [4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate

[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate (PubChem CID 101022439) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is [4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
PubChem CID101022439
Molecular FormulaC29H32O6
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Name[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C29H32O6/c1-3-4-5-6-7-8-21-33-25-17-19-27(20-18-25)35-29(31)23-11-15-26(16-12-23)34-28(30)22-9-13-24(32-2)14-10-22/h9-20H,3-8,21H2,1-2H3
InChIKeyXMMBKDFHLYJBLX-UHFFFAOYSA-N
XLogP6.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-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-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate?
The IUPAC name of [4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate (CID 101022439) is [4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate?
The InChIKey is XMMBKDFHLYJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O6/c1-3-4-5-6-7-8-21-33-25-17-19-27(20-18-25)35-29(31)23-11-15-26(16-12-23)34-28(30)22-9-13-24(32-2)14-10-22/h9-20H,3-8,21H2,1-2H3.
What are the key properties of [4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate?
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate has a molecular weight of 476.57 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate is sourced from PubChem (CID 101022439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).