(E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide

C20H16BrClN2O3 — CID 100828804

IUPAC(E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N)cc3Br)o2)cc1Cl
InChIInChI=1S/C20H16BrClN2O3/c1-26-19-7-2-12(10-16(19)22)18-8-4-14(27-18)5-9-20(25)24-17-6-3-13(23)11-15(17)21/h2-11H,23H2,1H3,(H,24,25)/b9-5+
InChIKeyNGNJLVZEOPNVDN-WEVVVXLNSA-N
MW447.72 g/mol
LogP5.61
Rot. Bonds5

About (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide

(E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide (PubChem CID 100828804) has the molecular formula C20H16BrClN2O3 and a molecular weight of 447.72 g/mol. Its IUPAC name is (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide
PubChem CID100828804
Molecular FormulaC20H16BrClN2O3
Molecular Weight447.72 g/mol
Exact Mass446.00
IUPAC Name(E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N)cc3Br)o2)cc1Cl
InChIInChI=1S/C20H16BrClN2O3/c1-26-19-7-2-12(10-16(19)22)18-8-4-14(27-18)5-9-20(25)24-17-6-3-13(23)11-15(17)21/h2-11H,23H2,1H3,(H,24,25)/b9-5+
InChIKeyNGNJLVZEOPNVDN-WEVVVXLNSA-N
XLogP5.61
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.72
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-amino-2-bromophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 100828766
(E)-N-(4-amino-2-bromophenyl)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enamide
CID 100828747
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 19630743
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 19630742
(E)-N-(4-amino-2-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enamide
CID 100828764
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 19631584
3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 3530863
(E)-N-(2-bromophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 22780629
(E)-N-(4-amino-2-bromophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 100829899
2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28678379
(E)-3-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 26582535
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 4680460

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide (CID 100828804) is (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide is COc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N)cc3Br)o2)cc1Cl.
What is the InChIKey of (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is NGNJLVZEOPNVDN-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H16BrClN2O3/c1-26-19-7-2-12(10-16(19)22)18-8-4-14(27-18)5-9-20(25)24-17-6-3-13(23)11-15(17)21/h2-11H,23H2,1H3,(H,24,25)/b9-5+.
What are the key properties of (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide?
(E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 447.72 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 100828804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).