[4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate

C29H40O5 — CID 4184940

IUPAC[4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCC3OC3CCC)cc2)cc1
InChIInChI=1S/C29H40O5/c1-3-5-6-7-8-9-10-11-21-31-24-15-13-23(14-16-24)29(30)33-26-19-17-25(18-20-26)32-22-28-27(34-28)12-4-2/h13-20,27-28H,3-12,21-22H2,1-2H3
InChIKeySDWUPBPBMWMRLN-UHFFFAOYSA-N
MW468.63 g/mol
LogP7.37
Rot. Bonds17

About [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate

[4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate (PubChem CID 4184940) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate
PubChem CID4184940
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name[4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCC3OC3CCC)cc2)cc1
InChIInChI=1S/C29H40O5/c1-3-5-6-7-8-9-10-11-21-31-24-15-13-23(14-16-24)29(30)33-26-19-17-25(18-20-26)32-22-28-27(34-28)12-4-2/h13-20,27-28H,3-12,21-22H2,1-2H3
InChIKeySDWUPBPBMWMRLN-UHFFFAOYSA-N
XLogP7.37
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.37
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'}, {'alert_name': 'Three-membered_heterocycle', '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-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate (CID 4184940) is [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCC3OC3CCC)cc2)cc1.
What is the InChIKey of [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate?
The InChIKey is SDWUPBPBMWMRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5/c1-3-5-6-7-8-9-10-11-21-31-24-15-13-23(14-16-24)29(30)33-26-19-17-25(18-20-26)32-22-28-27(34-28)12-4-2/h13-20,27-28H,3-12,21-22H2,1-2H3.
What are the key properties of [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate?
[4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate has a molecular weight of 468.63 g/mol, XLogP of 7.37, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 4184940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).