7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole

C20H21BrN2O4 — CID 159907783

IUPAC7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
SMILESCCc1nc2c(OC)ccc(Br)c2o1.CCc1nc2c(OC)cccc2o1
InChIInChI=1S/C10H10BrNO2.C10H11NO2/c1-3-8-12-9-7(13-2)5-4-6(11)10(9)14-8;1-3-9-11-10-7(12-2)5-4-6-8(10)13-9/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3
InChIKeyNWUIGZHKMFGEKF-UHFFFAOYSA-N
MW433.30 g/mol
LogP5.56
Rot. Bonds4

About 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole

7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole (PubChem CID 159907783) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
PubChem CID159907783
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
SMILESCCc1nc2c(OC)ccc(Br)c2o1.CCc1nc2c(OC)cccc2o1
InChIInChI=1S/C10H10BrNO2.C10H11NO2/c1-3-8-12-9-7(13-2)5-4-6(11)10(9)14-8;1-3-9-11-10-7(12-2)5-4-6-8(10)13-9/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3
InChIKeyNWUIGZHKMFGEKF-UHFFFAOYSA-N
XLogP5.56
TPSA70.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(chloromethyl)-4-methoxy-1,3-benzoxazole
CID 11820045
N-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 114764916
2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid
CID 114764820
4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine
CID 114764864
2-ethyl-1,3-benzoxazole-4-carbonitrile
CID 130769344
7-bromo-2-cyclopropyl-4-methoxy-1,3-benzoxazole
CID 168875554
2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 107813887
3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 114764850
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
2-(4-methoxy-1,3-benzoxazol-2-yl)pentan-2-amine
CID 114764980
4-methoxy-2-(piperidin-4-yloxymethyl)-1,3-benzoxazole
CID 114764927
4-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 114765024

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole (CID 159907783) is 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole is CCc1nc2c(OC)ccc(Br)c2o1.CCc1nc2c(OC)cccc2o1.
What is the InChIKey of 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole?
The InChIKey is NWUIGZHKMFGEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2.C10H11NO2/c1-3-8-12-9-7(13-2)5-4-6(11)10(9)14-8;1-3-9-11-10-7(12-2)5-4-6-8(10)13-9/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3.
What are the key properties of 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole?
7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole has a molecular weight of 433.30 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole is sourced from PubChem (CID 159907783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).