2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide

C21H20BrNO5 — CID 42601463

IUPAC2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C21H20BrNO5/c1-13(22)21(25)23-16-9-5-14(6-10-16)17(24)11-7-15-8-12-18(26-2)20(28-4)19(15)27-3/h5-12H,1H2,2-4H3,(H,23,25)/b11-7+
InChIKeyLIBAPVLYQUYISK-YRNVUSSQSA-N
MW446.30 g/mol
LogP4.46
Rot. Bonds8

About 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide

2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide (PubChem CID 42601463) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide
PubChem CID42601463
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C21H20BrNO5/c1-13(22)21(25)23-16-9-5-14(6-10-16)17(24)11-7-15-8-12-18(26-2)20(28-4)19(15)27-3/h5-12H,1H2,2-4H3,(H,23,25)/b11-7+
InChIKeyLIBAPVLYQUYISK-YRNVUSSQSA-N
XLogP4.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.46
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

3,4,5-Trimethoxybenzanilide
CID 305103
N-(3-acetylphenyl)-3,4,5-trimethoxybenzamide
CID 692750
p-Benzotoluidide, 3,4,5-trimethoxy-
CID 12924
3,4,5-Trimethoxy-N-(2-methoxyphenyl)benzamide
CID 199280
4'-Dimethylamino-3,4,5-trimethoxy benzanilide
CID 43380
3,4,5-Trimethoxy-N-(4-methoxyphenyl)benzamide
CID 364715
N-(3-ethylphenyl)-3,4,5-trimethoxybenzamide
CID 897201
N-(4-benzoylphenyl)-2,4,5-trimethoxybenzamide
CID 1020050
(E)-N-(3-acetylphenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2404472
2-ethoxyethyl 4-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoate
CID 1553954
(2E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10615085
(2E)-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10991468

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide (CID 42601463) is 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1.
What is the InChIKey of 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide?
The InChIKey is LIBAPVLYQUYISK-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-13(22)21(25)23-16-9-5-14(6-10-16)17(24)11-7-15-8-12-18(26-2)20(28-4)19(15)27-3/h5-12H,1H2,2-4H3,(H,23,25)/b11-7+.
What are the key properties of 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide?
2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide has a molecular weight of 446.30 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 42601463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).