1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone

C27H35FN2O4 — CID 44545712

IUPAC1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCNC(C)(C)C)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C27H35FN2O4/c1-16(20-8-10-21(28)11-9-20)12-14-32-26-24(33-15-13-29-27(5,6)7)22(18(3)31)17(2)23-25(26)34-19(4)30-23/h8-11,16,29H,12-15H2,1-7H3
InChIKeyWMWHTXOBIHQBTB-UHFFFAOYSA-N
MW470.59 g/mol
LogP6.13
Rot. Bonds10

About 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone

1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone (PubChem CID 44545712) has the molecular formula C27H35FN2O4 and a molecular weight of 470.59 g/mol. Its IUPAC name is 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
PubChem CID44545712
Molecular FormulaC27H35FN2O4
Molecular Weight470.59 g/mol
Exact Mass470.26
IUPAC Name1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCNC(C)(C)C)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C27H35FN2O4/c1-16(20-8-10-21(28)11-9-20)12-14-32-26-24(33-15-13-29-27(5,6)7)22(18(3)31)17(2)23-25(26)34-19(4)30-23/h8-11,16,29H,12-15H2,1-7H3
InChIKeyWMWHTXOBIHQBTB-UHFFFAOYSA-N
XLogP6.13
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone (CID 44545712) is 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCNC(C)(C)C)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C.
What is the InChIKey of 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is WMWHTXOBIHQBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O4/c1-16(20-8-10-21(28)11-9-20)12-14-32-26-24(33-15-13-29-27(5,6)7)22(18(3)31)17(2)23-25(26)34-19(4)30-23/h8-11,16,29H,12-15H2,1-7H3.
What are the key properties of 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 470.59 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(tert-butylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 44545712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).