3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate

C24H28N2O6 — CID 174238832

IUPAC3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate
SMILESCC(C)(c1ccc(OCCCOC(N)=O)cc1)c1ccc(OCc2nc(CO)co2)cc1
InChIInChI=1S/C24H28N2O6/c1-24(2,17-4-8-20(9-5-17)29-12-3-13-30-23(25)28)18-6-10-21(11-7-18)31-16-22-26-19(14-27)15-32-22/h4-11,15,27H,3,12-14,16H2,1-2H3,(H2,25,28)
InChIKeyCBJQJKXWKKSFSP-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.94
Rot. Bonds11

About 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate

3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate (PubChem CID 174238832) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate.

Molecular Properties

Compound Name3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate
PubChem CID174238832
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate
SMILESCC(C)(c1ccc(OCCCOC(N)=O)cc1)c1ccc(OCc2nc(CO)co2)cc1
InChIInChI=1S/C24H28N2O6/c1-24(2,17-4-8-20(9-5-17)29-12-3-13-30-23(25)28)18-6-10-21(11-7-18)31-16-22-26-19(14-27)15-32-22/h4-11,15,27H,3,12-14,16H2,1-2H3,(H2,25,28)
InChIKeyCBJQJKXWKKSFSP-UHFFFAOYSA-N
XLogP3.94
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate?
The IUPAC name of 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate (CID 174238832) is 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate.
What is the SMILES notation for 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate?
The canonical SMILES for 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate is CC(C)(c1ccc(OCCCOC(N)=O)cc1)c1ccc(OCc2nc(CO)co2)cc1.
What is the InChIKey of 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate?
The InChIKey is CBJQJKXWKKSFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-24(2,17-4-8-20(9-5-17)29-12-3-13-30-23(25)28)18-6-10-21(11-7-18)31-16-22-26-19(14-27)15-32-22/h4-11,15,27H,3,12-14,16H2,1-2H3,(H2,25,28).
What are the key properties of 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate?
3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate has a molecular weight of 440.50 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl carbamate is sourced from PubChem (CID 174238832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).