1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone

C27H31F3N2O5 — CID 44545926

IUPAC1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C(F)F)nc2c1C
InChIInChI=1S/C27H31F3N2O5/c1-16(19-4-6-20(28)7-5-19)8-12-35-25-23(36-15-11-32-9-13-34-14-10-32)21(18(3)33)17(2)22-24(25)37-27(31-22)26(29)30/h4-7,16,26H,8-15H2,1-3H3
InChIKeyFFUCMCWXWAMSLY-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.70
Rot. Bonds11

About 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone

1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone (PubChem CID 44545926) has the molecular formula C27H31F3N2O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
PubChem CID44545926
Molecular FormulaC27H31F3N2O5
Molecular Weight520.55 g/mol
Exact Mass520.22
IUPAC Name1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C(F)F)nc2c1C
InChIInChI=1S/C27H31F3N2O5/c1-16(19-4-6-20(28)7-5-19)8-12-35-25-23(36-15-11-32-9-13-34-14-10-32)21(18(3)33)17(2)22-24(25)37-27(31-22)26(29)30/h4-7,16,26H,8-15H2,1-3H3
InChIKeyFFUCMCWXWAMSLY-UHFFFAOYSA-N
XLogP5.70
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone with MolForge

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Related Compounds

1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one
CID 58335347
1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone
CID 24992606
1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone
CID 59272432
1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylprop-2-enoxy)-1-benzofuran-5-yl]ethanone
CID 68708739
1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine
CID 89190863
N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide
CID 87349387
1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone
CID 74381937
8-acetyl-4-methyl-7-(2-morpholin-4-ylethoxy)chromen-2-one
CID 53304519
1-[6-hydroxy-4-methoxy-7-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]ethanone
CID 59272429
N-[6-(4-fluorophenyl)-4-(2-morpholin-4-ylethoxy)quinazolin-2-yl]acetamide
CID 68601586
1-[4-(2-morpholin-4-ylethoxy)phenyl]ethanol
CID 43503698
4-[2-(2,6-dimethyl-4-propan-2-ylphenoxy)ethyl]morpholine
CID 20871910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone (CID 44545926) is 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCN2CCOCC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C(F)F)nc2c1C.
What is the InChIKey of 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is FFUCMCWXWAMSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O5/c1-16(19-4-6-20(28)7-5-19)8-12-35-25-23(36-15-11-32-9-13-34-14-10-32)21(18(3)33)17(2)22-24(25)37-27(31-22)26(29)30/h4-7,16,26H,8-15H2,1-3H3.
What are the key properties of 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 520.55 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 44545926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).