(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide

C22H22BrNO5 — CID 108765423

IUPAC(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)cc(Br)c1OC
InChIInChI=1S/C22H22BrNO5/c1-22(2)12-17(25)15-11-14(6-7-18(15)29-22)24-20(26)8-5-13-9-16(23)21(28-4)19(10-13)27-3/h5-11H,12H2,1-4H3,(H,24,26)/b8-5+
InChIKeyIHBOUKFNRJVHCW-VMPITWQZSA-N
MW460.32 g/mol
LogP4.86
Rot. Bonds5

About (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide (PubChem CID 108765423) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide
PubChem CID108765423
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)cc(Br)c1OC
InChIInChI=1S/C22H22BrNO5/c1-22(2)12-17(25)15-11-14(6-7-18(15)29-22)24-20(26)8-5-13-9-16(23)21(28-4)19(10-13)27-3/h5-11H,12H2,1-4H3,(H,24,26)/b8-5+
InChIKeyIHBOUKFNRJVHCW-VMPITWQZSA-N
XLogP4.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 54.86
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-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide
CID 108765411
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142
5-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-methoxybenzamide
CID 108765396
ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682748
N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 3368455
(E)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43014018
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682877
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide (CID 108765423) is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)cc(Br)c1OC.
What is the InChIKey of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide?
The InChIKey is IHBOUKFNRJVHCW-VMPITWQZSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-22(2)12-17(25)15-11-14(6-7-18(15)29-22)24-20(26)8-5-13-9-16(23)21(28-4)19(10-13)27-3/h5-11H,12H2,1-4H3,(H,24,26)/b8-5+.
What are the key properties of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide?
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide has a molecular weight of 460.32 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide is sourced from PubChem (CID 108765423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).