[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate

C21H14BrN3O4 — CID 170917091

IUPAC[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
SMILESCc1cc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3ccccc3)c(Br)c2)no1
InChIInChI=1S/C21H14BrN3O4/c1-13-9-19(25-29-13)24-20(26)16(12-23)10-14-7-8-18(17(22)11-14)28-21(27)15-5-3-2-4-6-15/h2-11H,1H3,(H,24,25,26)/b16-10-
InChIKeyQGRBTPUOERRINA-YBEGLDIGSA-N
MW452.26 g/mol
LogP4.51
Rot. Bonds5

About [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate

[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 170917091) has the molecular formula C21H14BrN3O4 and a molecular weight of 452.26 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
PubChem CID170917091
Molecular FormulaC21H14BrN3O4
Molecular Weight452.26 g/mol
Exact Mass451.02
IUPAC Name[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
SMILESCc1cc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3ccccc3)c(Br)c2)no1
InChIInChI=1S/C21H14BrN3O4/c1-13-9-19(25-29-13)24-20(26)16(12-23)10-14-7-8-18(17(22)11-14)28-21(27)15-5-3-2-4-6-15/h2-11H,1H3,(H,24,25,26)/b16-10-
InChIKeyQGRBTPUOERRINA-YBEGLDIGSA-N
XLogP4.51
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate
CID 170917257
[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate
CID 170916998
[2-bromo-4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
CID 170918451
[2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
CID 171332808
(Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917516
3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333434
(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917420
3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333283
[2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 170913876
2-cyano-N-(5-methyl-1,2-oxazol-3-yl)-5-phenylpenta-2,4-dienamide
CID 171333357
(Z)-2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916109
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate?
The IUPAC name of [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate (CID 170917091) is [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate.
What is the SMILES notation for [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate?
The canonical SMILES for [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate is Cc1cc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3ccccc3)c(Br)c2)no1.
What is the InChIKey of [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate?
The InChIKey is QGRBTPUOERRINA-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H14BrN3O4/c1-13-9-19(25-29-13)24-20(26)16(12-23)10-14-7-8-18(17(22)11-14)28-21(27)15-5-3-2-4-6-15/h2-11H,1H3,(H,24,25,26)/b16-10-.
What are the key properties of [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate?
[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 452.26 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 170917091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).