N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide

C21H17BrN2O3 — CID 118706232

IUPACN-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide
SMILESCOc1ccc(/C=C/C(=N\NC(=O)c2ccco2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrN2O3/c1-26-18-11-4-15(5-12-18)6-13-19(16-7-9-17(22)10-8-16)23-24-21(25)20-3-2-14-27-20/h2-14H,1H3,(H,24,25)/b13-6+,23-19+
InChIKeyOTQHQVNLIIBVPU-ARGGBEGESA-N
MW425.28 g/mol
LogP4.90
Rot. Bonds6

About N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide

N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide (PubChem CID 118706232) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide
PubChem CID118706232
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC NameN-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide
SMILESCOc1ccc(/C=C/C(=N\NC(=O)c2ccco2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrN2O3/c1-26-18-11-4-15(5-12-18)6-13-19(16-7-9-17(22)10-8-16)23-24-21(25)20-3-2-14-27-20/h2-14H,1H3,(H,24,25)/b13-6+,23-19+
InChIKeyOTQHQVNLIIBVPU-ARGGBEGESA-N
XLogP4.90
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-phenylphenyl)ethylideneamino]furan-2-carboxamide
CID 9615835
N'-[(1E)-6-methoxy-3-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]-2-furohydrazide
CID 9599633
(E)-N'-(4-(benzyloxy)benzylidene)furan-2-carbohydrazide
CID 6880344
N'-[3-(benzyloxy)benzylidene]-5-bromo-2-furohydrazide
CID 9564720
5-bromo-N'-(1-phenylpentylidene)-2-furohydrazide
CID 9632133
(5-bromofuran-2-yl)(5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 3113152
5-bromo-N'-(4-bromobenzylidene)-2-furohydrazide
CID 9564721
N-(2-{(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl}-2-oxoethyl)furan-2-carboxamide (non-preferred name)
CID 9668600
N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide
CID 118706231
N'-[(1E)-1-(Naphthalen-1-YL)ethylidene]furan-2-carbohydrazide
CID 5535987
N'-{(1Z)-[2-(benzyloxy)phenyl]methylene}-2-furohydrazide
CID 5909752
N-[(4-bromophenyl)methylideneamino]furan-2-carboxamide
CID 950816

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide?
The IUPAC name of N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide (CID 118706232) is N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide?
The canonical SMILES for N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide is COc1ccc(/C=C/C(=N\NC(=O)c2ccco2)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide?
The InChIKey is OTQHQVNLIIBVPU-ARGGBEGESA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-26-18-11-4-15(5-12-18)6-13-19(16-7-9-17(22)10-8-16)23-24-21(25)20-3-2-14-27-20/h2-14H,1H3,(H,24,25)/b13-6+,23-19+.
What are the key properties of N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide?
N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide has a molecular weight of 425.28 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide is sourced from PubChem (CID 118706232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).