(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

C21H19BrN2O4 — CID 11838390

IUPAC(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)Nc2cc(C)on2)cc1COc1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O4/c1-14-11-20(24-28-14)23-21(25)10-4-15-3-9-19(26-2)16(12-15)13-27-18-7-5-17(22)6-8-18/h3-12H,13H2,1-2H3,(H,23,24,25)/b10-4-
InChIKeyZHTMXCBEYMIWID-WMZJFQQLSA-N
MW443.30 g/mol
LogP4.99
Rot. Bonds7

About (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 11838390) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
PubChem CID11838390
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)Nc2cc(C)on2)cc1COc1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O4/c1-14-11-20(24-28-14)23-21(25)10-4-15-3-9-19(26-2)16(12-15)13-27-18-7-5-17(22)6-8-18/h3-12H,13H2,1-2H3,(H,23,24,25)/b10-4-
InChIKeyZHTMXCBEYMIWID-WMZJFQQLSA-N
XLogP4.99
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 4748250
2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide
CID 998768
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 6024096
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19554886
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 6283973
2-(5-bromo-2-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110767842
(E)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554668
(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 11838077
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide
CID 3607044
(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19400883

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (CID 11838390) is (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is COc1ccc(/C=C\C(=O)Nc2cc(C)on2)cc1COc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The InChIKey is ZHTMXCBEYMIWID-WMZJFQQLSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-14-11-20(24-28-14)23-21(25)10-4-15-3-9-19(26-2)16(12-15)13-27-18-7-5-17(22)6-8-18/h3-12H,13H2,1-2H3,(H,23,24,25)/b10-4-.
What are the key properties of (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 443.30 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 11838390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).