(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C27H27Cl2N3O3 — CID 17091553

IUPAC(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C27H27Cl2N3O3/c1-2-3-27(34)32-16-14-31(15-17-32)24-11-8-21(29)18-23(24)30-26(33)13-10-22-9-12-25(35-22)19-4-6-20(28)7-5-19/h4-13,18H,2-3,14-17H2,1H3,(H,30,33)/b13-10+
InChIKeyDGSADHRXJKYTFM-JLHYYAGUSA-N
MW512.44 g/mol
LogP6.35
Rot. Bonds7

About (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17091553) has the molecular formula C27H27Cl2N3O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17091553
Molecular FormulaC27H27Cl2N3O3
Molecular Weight512.44 g/mol
Exact Mass511.14
IUPAC Name(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C27H27Cl2N3O3/c1-2-3-27(34)32-16-14-31(15-17-32)24-11-8-21(29)18-23(24)30-26(33)13-10-22-9-12-25(35-22)19-4-6-20(28)7-5-19/h4-13,18H,2-3,14-17H2,1H3,(H,30,33)/b13-10+
InChIKeyDGSADHRXJKYTFM-JLHYYAGUSA-N
XLogP6.35
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4575677
(E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17018332
(E)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315778
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17091564
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 43913796
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenyl)acetamide
CID 17091526
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)furan-2-carboxamide
CID 17091566
(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 6155290
(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17319208
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 17092277
(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317591
(E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 43913588

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 17091553) is (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is DGSADHRXJKYTFM-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3/c1-2-3-27(34)32-16-14-31(15-17-32)24-11-8-21(29)18-23(24)30-26(33)13-10-22-9-12-25(35-22)19-4-6-20(28)7-5-19/h4-13,18H,2-3,14-17H2,1H3,(H,30,33)/b13-10+.
What are the key properties of (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 512.44 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17091553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).