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

C23H17BrN2O3 — CID 3125082

IUPACN-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc1
InChIInChI=1S/C23H17BrN2O3/c1-28-19-10-2-15(3-11-19)4-13-22(27)25-18-9-12-21-20(14-18)26-23(29-21)16-5-7-17(24)8-6-16/h2-14H,1H3,(H,25,27)
InChIKeyHXERKKNQAPBTKP-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.92
Rot. Bonds5

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

N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 3125082) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID3125082
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC NameN-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc1
InChIInChI=1S/C23H17BrN2O3/c1-28-19-10-2-15(3-11-19)4-13-22(27)25-18-9-12-21-20(14-18)26-23(29-21)16-5-7-17(24)8-6-16/h2-14H,1H3,(H,25,27)
InChIKeyHXERKKNQAPBTKP-UHFFFAOYSA-N
XLogP5.92
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.92
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

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17117114
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125081
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327368
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327717
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 21214049
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1146260
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 17117155
(E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 89246047
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1397296
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide
CID 21167435
(E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide
CID 21211717
(E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17313409

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 3125082) is N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is HXERKKNQAPBTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c1-28-19-10-2-15(3-11-19)4-13-22(27)25-18-9-12-21-20(14-18)26-23(29-21)16-5-7-17(24)8-6-16/h2-14H,1H3,(H,25,27).
What are the key properties of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 449.30 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3125082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).