(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide

C24H16Br2N2O4 — CID 17359737

IUPAC(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C24H16Br2N2O4/c1-31-22-14(11-16(25)13-19(22)26)9-10-21(29)27-17-6-4-5-15(12-17)23-28-20-8-3-2-7-18(20)24(30)32-23/h2-13H,1H3,(H,27,29)/b10-9+
InChIKeyDGHMYCULGHWVON-MDZDMXLPSA-N
MW556.21 g/mol
LogP6.04
Rot. Bonds5

About (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide

(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide (PubChem CID 17359737) has the molecular formula C24H16Br2N2O4 and a molecular weight of 556.21 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide
PubChem CID17359737
Molecular FormulaC24H16Br2N2O4
Molecular Weight556.21 g/mol
Exact Mass553.95
IUPAC Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C24H16Br2N2O4/c1-31-22-14(11-16(25)13-19(22)26)9-10-21(29)27-17-6-4-5-15(12-17)23-28-20-8-3-2-7-18(20)24(30)32-23/h2-13H,1H3,(H,27,29)/b10-9+
InChIKeyDGHMYCULGHWVON-MDZDMXLPSA-N
XLogP6.04
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.21
LogP ≤ 56.04
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

(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 6123799
3-methoxy-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 17359640
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
2-methoxy-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 2996600
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17318633
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide
CID 17336281
3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
CID 3451219
2-(4-bromophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 17359646
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172124
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116927
2-(2,6-dimethylphenoxy)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 1331226

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide (CID 17359737) is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide is COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1.
What is the InChIKey of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide?
The InChIKey is DGHMYCULGHWVON-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H16Br2N2O4/c1-31-22-14(11-16(25)13-19(22)26)9-10-21(29)27-17-6-4-5-15(12-17)23-28-20-8-3-2-7-18(20)24(30)32-23/h2-13H,1H3,(H,27,29)/b10-9+.
What are the key properties of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide?
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide has a molecular weight of 556.21 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17359737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).