1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone

C29H28BrF2NO4 — CID 67069979

IUPAC1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCBr)c(OC(CC(C)c2ccc(F)cc2)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C29H28BrF2NO4/c1-16(20-5-9-22(31)10-6-20)15-24(21-7-11-23(32)12-8-21)37-29-27(35-14-13-30)25(18(3)34)17(2)26-28(29)36-19(4)33-26/h5-12,16,24H,13-15H2,1-4H3
InChIKeyCBOKTEXUNNHXDZ-UHFFFAOYSA-N
MW572.45 g/mol
LogP8.01
Rot. Bonds10

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

1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone (PubChem CID 67069979) has the molecular formula C29H28BrF2NO4 and a molecular weight of 572.45 g/mol. Its IUPAC name is 1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
PubChem CID67069979
Molecular FormulaC29H28BrF2NO4
Molecular Weight572.45 g/mol
Exact Mass571.12
IUPAC Name1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCBr)c(OC(CC(C)c2ccc(F)cc2)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C29H28BrF2NO4/c1-16(20-5-9-22(31)10-6-20)15-24(21-7-11-23(32)12-8-21)37-29-27(35-14-13-30)25(18(3)34)17(2)26-28(29)36-19(4)33-26/h5-12,16,24H,13-15H2,1-4H3
InChIKeyCBOKTEXUNNHXDZ-UHFFFAOYSA-N
XLogP8.01
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.45
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone
CID 58335316
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-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
CID 44545926
1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone
CID 59272432
1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone
CID 59583510
N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide
CID 87349387
1-(4-bromopentan-2-yl)-4-fluorobenzene
CID 64721249
1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene
CID 141236964
1-[2-(2-bromoethoxy)-4-fluorophenyl]ethanone
CID 63069077
ethane;1-fluoro-4-(1-methoxypropan-2-yl)benzene
CID 143926197
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
1-(4-fluorophenyl)ethyl acetate
CID 11286838

Frequently Asked Questions

What is the IUPAC name of 1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone (CID 67069979) is 1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCBr)c(OC(CC(C)c2ccc(F)cc2)c2ccc(F)cc2)c2oc(C)nc2c1C.
What is the InChIKey of 1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is CBOKTEXUNNHXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrF2NO4/c1-16(20-5-9-22(31)10-6-20)15-24(21-7-11-23(32)12-8-21)37-29-27(35-14-13-30)25(18(3)34)17(2)26-28(29)36-19(4)33-26/h5-12,16,24H,13-15H2,1-4H3.
What are the key properties of 1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 572.45 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 67069979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).