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

C28H29Cl2N3O3 — CID 21167962

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCN(C(=O)C(C)C)CC4)c(Cl)c3)o2)cc1Cl
InChIInChI=1S/C28H29Cl2N3O3/c1-18(2)28(35)33-14-12-32(13-15-33)25-9-6-21(17-24(25)30)31-27(34)11-8-22-7-10-26(36-22)20-5-4-19(3)23(29)16-20/h4-11,16-18H,12-15H2,1-3H3,(H,31,34)/b11-8+
InChIKeyOQFRYLAVHIHUOS-DHZHZOJOSA-N
MW526.46 g/mol
LogP6.52
Rot. Bonds6

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 21167962) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide
PubChem CID21167962
Molecular FormulaC28H29Cl2N3O3
Molecular Weight526.46 g/mol
Exact Mass525.16
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCN(C(=O)C(C)C)CC4)c(Cl)c3)o2)cc1Cl
InChIInChI=1S/C28H29Cl2N3O3/c1-18(2)28(35)33-14-12-32(13-15-33)25-9-6-21(17-24(25)30)31-27(34)11-8-22-7-10-26(36-22)20-5-4-19(3)23(29)16-20/h4-11,16-18H,12-15H2,1-3H3,(H,31,34)/b11-8+
InChIKeyOQFRYLAVHIHUOS-DHZHZOJOSA-N
XLogP6.52
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 56.52
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-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 22781365
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21169973
(E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 43913976
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 4001436
(E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17018332
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 17050142
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 28686259
(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
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336141
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 23100030
(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)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 21167962) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCN(C(=O)C(C)C)CC4)c(Cl)c3)o2)cc1Cl.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is OQFRYLAVHIHUOS-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c1-18(2)28(35)33-14-12-32(13-15-33)25-9-6-21(17-24(25)30)31-27(34)11-8-22-7-10-26(36-22)20-5-4-19(3)23(29)16-20/h4-11,16-18H,12-15H2,1-3H3,(H,31,34)/b11-8+.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 526.46 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 21167962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).