N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide

C24H18Br2N2O4 — CID 45105677

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
SMILESCc1cc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccc(Br)cc2)ccc1Br
InChIInChI=1S/C24H18Br2N2O4/c1-14-10-18(7-8-19(14)26)27-24(30)20(28-23(29)16-3-5-17(25)6-4-16)11-15-2-9-21-22(12-15)32-13-31-21/h2-12H,13H2,1H3,(H,27,30)(H,28,29)/b20-11-
InChIKeyRYKSRWYIKDCXAA-JAIQZWGSSA-N
MW558.23 g/mol
LogP5.66
Rot. Bonds5

About N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide (PubChem CID 45105677) has the molecular formula C24H18Br2N2O4 and a molecular weight of 558.23 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
PubChem CID45105677
Molecular FormulaC24H18Br2N2O4
Molecular Weight558.23 g/mol
Exact Mass555.96
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
SMILESCc1cc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccc(Br)cc2)ccc1Br
InChIInChI=1S/C24H18Br2N2O4/c1-14-10-18(7-8-19(14)26)27-24(30)20(28-23(29)16-3-5-17(25)6-4-16)11-15-2-9-21-22(12-15)32-13-31-21/h2-12H,13H2,1H3,(H,27,30)(H,28,29)/b20-11-
InChIKeyRYKSRWYIKDCXAA-JAIQZWGSSA-N
XLogP5.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.23
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 98441363
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]acetate
CID 2269691
3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 5077084
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2270042
3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate
CID 2887489
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoate
CID 2270041
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3886737
(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
CID 92913861
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648579
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650760
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide (CID 45105677) is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide is Cc1cc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccc(Br)cc2)ccc1Br.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The InChIKey is RYKSRWYIKDCXAA-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H18Br2N2O4/c1-14-10-18(7-8-19(14)26)27-24(30)20(28-23(29)16-3-5-17(25)6-4-16)11-15-2-9-21-22(12-15)32-13-31-21/h2-12H,13H2,1H3,(H,27,30)(H,28,29)/b20-11-.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide has a molecular weight of 558.23 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide is sourced from PubChem (CID 45105677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).