(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C31H27Cl2N3O3 — CID 17066273

IUPAC(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1
InChIInChI=1S/C31H27Cl2N3O3/c1-21-5-7-23(8-6-21)31(38)36-19-17-35(18-20-36)30-26(33)3-2-4-27(30)34-29(37)16-14-25-13-15-28(39-25)22-9-11-24(32)12-10-22/h2-16H,17-20H2,1H3,(H,34,37)/b16-14+
InChIKeyRXIYXHWMYHFNCI-JQIJEIRASA-N
MW560.48 g/mol
LogP7.18
Rot. Bonds6

About (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17066273) has the molecular formula C31H27Cl2N3O3 and a molecular weight of 560.48 g/mol. Its IUPAC name is (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17066273
Molecular FormulaC31H27Cl2N3O3
Molecular Weight560.48 g/mol
Exact Mass559.14
IUPAC Name(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1
InChIInChI=1S/C31H27Cl2N3O3/c1-21-5-7-23(8-6-21)31(38)36-19-17-35(18-20-36)30-26(33)3-2-4-27(30)34-29(37)16-14-25-13-15-28(39-25)22-9-11-24(32)12-10-22/h2-16H,17-20H2,1H3,(H,34,37)/b16-14+
InChIKeyRXIYXHWMYHFNCI-JQIJEIRASA-N
XLogP7.18
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4997463
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17066264
(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17319208
(E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17335729
(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098746
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17358570
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4010917
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17066185
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 6303145
2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43914018
(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17091553

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 17066273) is (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1.
What is the InChIKey of (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is RXIYXHWMYHFNCI-JQIJEIRASA-N. The full InChI is InChI=1S/C31H27Cl2N3O3/c1-21-5-7-23(8-6-21)31(38)36-19-17-35(18-20-36)30-26(33)3-2-4-27(30)34-29(37)16-14-25-13-15-28(39-25)22-9-11-24(32)12-10-22/h2-16H,17-20H2,1H3,(H,34,37)/b16-14+.
What are the key properties of (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 560.48 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17066273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).