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

C30H24Cl3N3O3 — CID 17319208

IUPAC(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H24Cl3N3O3/c31-22-7-5-20(6-8-22)30(38)36-15-13-35(14-16-36)27-4-2-1-3-26(27)34-29(37)12-10-25-9-11-28(39-25)21-17-23(32)19-24(33)18-21/h1-12,17-19H,13-16H2,(H,34,37)/b12-10+
InChIKeyQVNSMUFBDXCCOO-ZRDIBKRKSA-N
MW580.90 g/mol
LogP7.52
Rot. Bonds6

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

(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17319208) has the molecular formula C30H24Cl3N3O3 and a molecular weight of 580.90 g/mol. Its IUPAC name is (E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17319208
Molecular FormulaC30H24Cl3N3O3
Molecular Weight580.90 g/mol
Exact Mass579.09
IUPAC Name(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H24Cl3N3O3/c31-22-7-5-20(6-8-22)30(38)36-15-13-35(14-16-36)27-4-2-1-3-26(27)34-29(37)12-10-25-9-11-28(39-25)21-17-23(32)19-24(33)18-21/h1-12,17-19H,13-16H2,(H,34,37)/b12-10+
InChIKeyQVNSMUFBDXCCOO-ZRDIBKRKSA-N
XLogP7.52
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 57.52
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

(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17066273
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 17115713
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4010917
(E)-N-(2-bromophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 22780629
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 1307505
(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17091553
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 23100030
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317476
(E)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315778
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 43914493
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17358570
4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686539

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17319208) is (E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is QVNSMUFBDXCCOO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H24Cl3N3O3/c31-22-7-5-20(6-8-22)30(38)36-15-13-35(14-16-36)27-4-2-1-3-26(27)34-29(37)12-10-25-9-11-28(39-25)21-17-23(32)19-24(33)18-21/h1-12,17-19H,13-16H2,(H,34,37)/b12-10+.
What are the key properties of (E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 580.90 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17319208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).