(E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C24H19BrClNO4 — CID 2248694

IUPAC(E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C24H19BrClNO4/c1-30-21-11-7-15(13-22(21)31-2)8-12-23(28)27-20-10-9-16(25)14-18(20)24(29)17-5-3-4-6-19(17)26/h3-14H,1-2H3,(H,27,28)/b12-8+
InChIKeyOKNYSNCXOZSXRF-XYOKQWHBSA-N
MW500.78 g/mol
LogP6.00
Rot. Bonds7

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

(E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 2248694) has the molecular formula C24H19BrClNO4 and a molecular weight of 500.78 g/mol. Its IUPAC name is (E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID2248694
Molecular FormulaC24H19BrClNO4
Molecular Weight500.78 g/mol
Exact Mass499.02
IUPAC Name(E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C24H19BrClNO4/c1-30-21-11-7-15(13-22(21)31-2)8-12-23(28)27-20-10-9-16(25)14-18(20)24(29)17-5-3-4-6-19(17)26/h3-14H,1-2H3,(H,27,28)/b12-8+
InChIKeyOKNYSNCXOZSXRF-XYOKQWHBSA-N
XLogP6.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 5090353
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583304
2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
CID 77378923
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
N-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 76890359
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-(3-methylphenyl)benzamide
CID 76859483
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 2248694) is (E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1OC.
What is the InChIKey of (E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is OKNYSNCXOZSXRF-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H19BrClNO4/c1-30-21-11-7-15(13-22(21)31-2)8-12-23(28)27-20-10-9-16(25)14-18(20)24(29)17-5-3-4-6-19(17)26/h3-14H,1-2H3,(H,27,28)/b12-8+.
What are the key properties of (E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 500.78 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2248694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).