[4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate

C37H48O6 — CID 102305815

IUPAC[4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3cccc(OCC)c3C)cc2)cc1
InChIInChI=1S/C37H48O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-28-41-31-24-26-33(27-25-31)42-36(38)30-20-22-32(23-21-30)43-37(39)34-18-17-19-35(29(34)3)40-5-2/h17-27H,4-16,28H2,1-3H3
InChIKeyWRXDGZOGBPKHCB-UHFFFAOYSA-N
MW588.79 g/mol
LogP9.91
Rot. Bonds20

About [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate

[4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate (PubChem CID 102305815) has the molecular formula C37H48O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate.

Molecular Properties

Compound Name[4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate
PubChem CID102305815
Molecular FormulaC37H48O6
Molecular Weight588.79 g/mol
Exact Mass588.35
IUPAC Name[4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3cccc(OCC)c3C)cc2)cc1
InChIInChI=1S/C37H48O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-28-41-31-24-26-33(27-25-31)42-36(38)30-20-22-32(23-21-30)43-37(39)34-18-17-19-35(29(34)3)40-5-2/h17-27H,4-16,28H2,1-3H3
InChIKeyWRXDGZOGBPKHCB-UHFFFAOYSA-N
XLogP9.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 59.91
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-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-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate?
The IUPAC name of [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate (CID 102305815) is [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate.
What is the SMILES notation for [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate?
The canonical SMILES for [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate is CCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3cccc(OCC)c3C)cc2)cc1.
What is the InChIKey of [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate?
The InChIKey is WRXDGZOGBPKHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-28-41-31-24-26-33(27-25-31)42-36(38)30-20-22-32(23-21-30)43-37(39)34-18-17-19-35(29(34)3)40-5-2/h17-27H,4-16,28H2,1-3H3.
What are the key properties of [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate?
[4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate has a molecular weight of 588.79 g/mol, XLogP of 9.91, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate is sourced from PubChem (CID 102305815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).