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

C24H18BrClN2O4 — CID 6617678

IUPACN-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide
SMILESCc1ccc(Cl)cc1NC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br
InChIInChI=1S/C24H18BrClN2O4/c1-14-6-8-16(26)12-19(14)27-24(30)20(28-23(29)17-4-2-3-5-18(17)25)10-15-7-9-21-22(11-15)32-13-31-21/h2-12H,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyRVJMOXUFAQWTMT-UHFFFAOYSA-N
MW513.78 g/mol
LogP5.55
Rot. Bonds5

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

N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide (PubChem CID 6617678) has the molecular formula C24H18BrClN2O4 and a molecular weight of 513.78 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide
PubChem CID6617678
Molecular FormulaC24H18BrClN2O4
Molecular Weight513.78 g/mol
Exact Mass512.01
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide
SMILESCc1ccc(Cl)cc1NC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br
InChIInChI=1S/C24H18BrClN2O4/c1-14-6-8-16(26)12-19(14)27-24(30)20(28-23(29)17-4-2-3-5-18(17)25)10-15-7-9-21-22(11-15)32-13-31-21/h2-12H,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyRVJMOXUFAQWTMT-UHFFFAOYSA-N
XLogP5.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.78
LogP ≤ 55.55
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

2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 46496652
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 2244138
benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 2250431
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
CID 7258827
furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 1330505
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2270793
3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270780
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide
CID 45068955
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 45105677
2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496659

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide (CID 6617678) is N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide is Cc1ccc(Cl)cc1NC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide?
The InChIKey is RVJMOXUFAQWTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN2O4/c1-14-6-8-16(26)12-19(14)27-24(30)20(28-23(29)17-4-2-3-5-18(17)25)10-15-7-9-21-22(11-15)32-13-31-21/h2-12H,13H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide?
N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide has a molecular weight of 513.78 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide is sourced from PubChem (CID 6617678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).