N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide

C21H15BrN2O5 — CID 1099847

IUPACN-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide
SMILESO=C(Nc1ccccc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C21H15BrN2O5/c22-19-9-8-17(29-19)21(26)24-15(20(25)23-14-4-2-1-3-5-14)10-13-6-7-16-18(11-13)28-12-27-16/h1-11H,12H2,(H,23,25)(H,24,26)
InChIKeyUDXPVKCCAYEJEH-UHFFFAOYSA-N
MW455.26 g/mol
LogP4.18
Rot. Bonds5

About N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide

N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide (PubChem CID 1099847) has the molecular formula C21H15BrN2O5 and a molecular weight of 455.26 g/mol. Its IUPAC name is N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide
PubChem CID1099847
Molecular FormulaC21H15BrN2O5
Molecular Weight455.26 g/mol
Exact Mass454.02
IUPAC NameN-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide
SMILESO=C(Nc1ccccc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C21H15BrN2O5/c22-19-9-8-17(29-19)21(26)24-15(20(25)23-14-4-2-1-3-5-14)10-13-6-7-16-18(11-13)28-12-27-16/h1-11H,12H2,(H,23,25)(H,24,26)
InChIKeyUDXPVKCCAYEJEH-UHFFFAOYSA-N
XLogP4.18
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 5077084
5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 3126160
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
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-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 2270711
(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
CID 92913861
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 3137753
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
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

Frequently Asked Questions

What is the IUPAC name of N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide (CID 1099847) is N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide is O=C(Nc1ccccc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1.
What is the InChIKey of N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide?
The InChIKey is UDXPVKCCAYEJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O5/c22-19-9-8-17(29-19)21(26)24-15(20(25)23-14-4-2-1-3-5-14)10-13-6-7-16-18(11-13)28-12-27-16/h1-11H,12H2,(H,23,25)(H,24,26).
What are the key properties of N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide?
N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide has a molecular weight of 455.26 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 1099847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).