(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide

C20H16Br2N2O2 — CID 17336281

IUPAC(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc2nc(C)ccc12
InChIInChI=1S/C20H16Br2N2O2/c1-12-6-8-15-17(23-12)4-3-5-18(15)24-19(25)9-7-13-10-14(21)11-16(22)20(13)26-2/h3-11H,1-2H3,(H,24,25)/b9-7+
InChIKeyJUDMAZWXQFXDBB-VQHVLOKHSA-N
MW476.17 g/mol
LogP5.73
Rot. Bonds4

About (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide

(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide (PubChem CID 17336281) has the molecular formula C20H16Br2N2O2 and a molecular weight of 476.17 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide
PubChem CID17336281
Molecular FormulaC20H16Br2N2O2
Molecular Weight476.17 g/mol
Exact Mass473.96
IUPAC Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc2nc(C)ccc12
InChIInChI=1S/C20H16Br2N2O2/c1-12-6-8-15-17(23-12)4-3-5-18(15)24-19(25)9-7-13-10-14(21)11-16(22)20(13)26-2/h3-11H,1-2H3,(H,24,25)/b9-7+
InChIKeyJUDMAZWXQFXDBB-VQHVLOKHSA-N
XLogP5.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.17
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
3-(3,5-dibromo-2-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 3632824
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17361653
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide
CID 17359737
(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 21170855
3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 3498943
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
N-(2-methylquinolin-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4148032
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
N'-[3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 3315853
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172124
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide (CID 17336281) is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide is COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc2nc(C)ccc12.
What is the InChIKey of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide?
The InChIKey is JUDMAZWXQFXDBB-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H16Br2N2O2/c1-12-6-8-15-17(23-12)4-3-5-18(15)24-19(25)9-7-13-10-14(21)11-16(22)20(13)26-2/h3-11H,1-2H3,(H,24,25)/b9-7+.
What are the key properties of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide?
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide has a molecular weight of 476.17 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide is sourced from PubChem (CID 17336281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).