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

C28H29Cl2N3O3 — CID 17335356

IUPAC(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1
InChIInChI=1S/C28H29Cl2N3O3/c1-19(2)17-28(35)33-15-13-32(14-16-33)22-6-4-21(5-7-22)31-27(34)12-9-23-8-11-26(36-23)24-10-3-20(29)18-25(24)30/h3-12,18-19H,13-17H2,1-2H3,(H,31,34)/b12-9+
InChIKeyDUQSJWVHIZATGH-FMIVXFBMSA-N
MW526.46 g/mol
LogP6.60
Rot. Bonds7

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

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 17335356) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide
PubChem CID17335356
Molecular FormulaC28H29Cl2N3O3
Molecular Weight526.46 g/mol
Exact Mass525.16
IUPAC Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1
InChIInChI=1S/C28H29Cl2N3O3/c1-19(2)17-28(35)33-15-13-32(14-16-33)22-6-4-21(5-7-22)31-27(34)12-9-23-8-11-26(36-23)24-10-3-20(29)18-25(24)30/h3-12,18-19H,13-17H2,1-2H3,(H,31,34)/b12-9+
InChIKeyDUQSJWVHIZATGH-FMIVXFBMSA-N
XLogP6.60
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 56.60
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-propanoylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17117974
5-(2,4-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335297
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334697
(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-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4575677
5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335316
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 17111488
(E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17334751
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)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317728
(E)-3-(4-chlorophenyl)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334425

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 17335356) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide is CC(C)CC(=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-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is DUQSJWVHIZATGH-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c1-19(2)17-28(35)33-15-13-32(14-16-33)22-6-4-21(5-7-22)31-27(34)12-9-23-8-11-26(36-23)24-10-3-20(29)18-25(24)30/h3-12,18-19H,13-17H2,1-2H3,(H,31,34)/b12-9+.
What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide?
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 526.46 g/mol, XLogP of 6.60, 7 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-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 17335356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).