3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C24H19BrN2O3 — CID 4574166

IUPAC3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2-c2nc3cc(C)ccc3o2)cc1Br
InChIInChI=1S/C24H19BrN2O3/c1-15-7-10-22-20(13-15)27-24(30-22)17-5-3-4-6-19(17)26-23(28)12-9-16-8-11-21(29-2)18(25)14-16/h3-14H,1-2H3,(H,26,28)
InChIKeyQGCMZTJIYVVBMH-UHFFFAOYSA-N
MW463.33 g/mol
LogP6.23
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 4574166) has the molecular formula C24H19BrN2O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
PubChem CID4574166
Molecular FormulaC24H19BrN2O3
Molecular Weight463.33 g/mol
Exact Mass462.06
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2-c2nc3cc(C)ccc3o2)cc1Br
InChIInChI=1S/C24H19BrN2O3/c1-15-7-10-22-20(13-15)27-24(30-22)17-5-3-4-6-19(17)26-23(28)12-9-16-8-11-21(29-2)18(25)14-16/h3-14H,1-2H3,(H,26,28)
InChIKeyQGCMZTJIYVVBMH-UHFFFAOYSA-N
XLogP6.23
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 4229505
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125081
(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1363089
3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 1109872
(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 1183443
3-(3-bromo-4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5099183
(E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide
CID 21211717
3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3595404
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 21214049
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17417153
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 4089024

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 4574166) is 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccccc2-c2nc3cc(C)ccc3o2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is QGCMZTJIYVVBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O3/c1-15-7-10-22-20(13-15)27-24(30-22)17-5-3-4-6-19(17)26-23(28)12-9-16-8-11-21(29-2)18(25)14-16/h3-14H,1-2H3,(H,26,28).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 463.33 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 4574166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).