(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide

C26H25Cl2N3O3 — CID 17117974

IUPAC(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1
InChIInChI=1S/C26H25Cl2N3O3/c1-2-26(33)31-15-13-30(14-16-31)20-6-4-19(5-7-20)29-25(32)12-9-21-8-11-24(34-21)22-10-3-18(27)17-23(22)28/h3-12,17H,2,13-16H2,1H3,(H,29,32)/b12-9+
InChIKeyMIOZZLUUIVIRRT-FMIVXFBMSA-N
MW498.41 g/mol
LogP5.96
Rot. Bonds6

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 17117974) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID17117974
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1
InChIInChI=1S/C26H25Cl2N3O3/c1-2-26(33)31-15-13-30(14-16-31)20-6-4-19(5-7-20)29-25(32)12-9-21-8-11-24(34-21)22-10-3-18(27)17-23(22)28/h3-12,17H,2,13-16H2,1H3,(H,29,32)/b12-9+
InChIKeyMIOZZLUUIVIRRT-FMIVXFBMSA-N
XLogP5.96
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17335356
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4575677
(E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317402
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide
CID 4909606
(E)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide
CID 6228555
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 17111488
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17111967
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317728
3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4264080
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17358570
(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 17092837
5-(2,4-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335297

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide (CID 17117974) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide is CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1.
What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is MIOZZLUUIVIRRT-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c1-2-26(33)31-15-13-30(14-16-31)20-6-4-19(5-7-20)29-25(32)12-9-21-8-11-24(34-21)22-10-3-18(27)17-23(22)28/h3-12,17H,2,13-16H2,1H3,(H,29,32)/b12-9+.
What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 498.41 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17117974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).