N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

C22H18Br2N2O4 — CID 19666492

IUPACN-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESC=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1Br
InChIInChI=1S/C22H18Br2N2O4/c1-12(2)11-29-20-17(23)8-14(9-18(20)24)10-19-22(28)30-21(26-19)15-4-6-16(7-5-15)25-13(3)27/h4-10H,1,11H2,2-3H3,(H,25,27)/b19-10-
InChIKeyRSONGYCKXLINNB-GRSHGNNSSA-N
MW534.20 g/mol
LogP5.47
Rot. Bonds6

About N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 19666492) has the molecular formula C22H18Br2N2O4 and a molecular weight of 534.20 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
PubChem CID19666492
Molecular FormulaC22H18Br2N2O4
Molecular Weight534.20 g/mol
Exact Mass531.96
IUPAC NameN-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESC=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1Br
InChIInChI=1S/C22H18Br2N2O4/c1-12(2)11-29-20-17(23)8-14(9-18(20)24)10-19-22(28)30-21(26-19)15-4-6-16(7-5-15)25-13(3)27/h4-10H,1,11H2,2-3H3,(H,25,27)/b19-10-
InChIKeyRSONGYCKXLINNB-GRSHGNNSSA-N
XLogP5.47
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.20
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665053
N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666370
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-bromo-6-ethoxyphenyl] acetate
CID 19666203
4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2875501
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 1110111
(4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 1110110
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate
CID 19666647
methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19670879
methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19669908
ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 19666593
N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666250
N-[4-[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666388

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 19666492) is N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1Br.
What is the InChIKey of N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The InChIKey is RSONGYCKXLINNB-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H18Br2N2O4/c1-12(2)11-29-20-17(23)8-14(9-18(20)24)10-19-22(28)30-21(26-19)15-4-6-16(7-5-15)25-13(3)27/h4-10H,1,11H2,2-3H3,(H,25,27)/b19-10-.
What are the key properties of N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 534.20 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 19666492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).