(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide

C24H22Cl2N2O2 — CID 22781365

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCCC4)c(Cl)c3)o2)cc1Cl
InChIInChI=1S/C24H22Cl2N2O2/c1-16-4-5-17(14-20(16)25)23-10-7-19(30-23)8-11-24(29)27-18-6-9-22(21(26)15-18)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,27,29)/b11-8+
InChIKeyWVTPXJCHICANHE-DHZHZOJOSA-N
MW441.36 g/mol
LogP6.81
Rot. Bonds5

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 22781365) has the molecular formula C24H22Cl2N2O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID22781365
Molecular FormulaC24H22Cl2N2O2
Molecular Weight441.36 g/mol
Exact Mass440.11
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCCC4)c(Cl)c3)o2)cc1Cl
InChIInChI=1S/C24H22Cl2N2O2/c1-16-4-5-17(14-20(16)25)23-10-7-19(30-23)8-11-24(29)27-18-6-9-22(21(26)15-18)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,27,29)/b11-8+
InChIKeyWVTPXJCHICANHE-DHZHZOJOSA-N
XLogP6.81
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 21167962
(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-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 28686259
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669
(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-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 43913976
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 6303145
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
CID 6303148
(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-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 23100030
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluoro-4-iodophenyl)prop-2-enamide
CID 23098079
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 22781365) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCCC4)c(Cl)c3)o2)cc1Cl.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is WVTPXJCHICANHE-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2/c1-16-4-5-17(14-20(16)25)23-10-7-19(30-23)8-11-24(29)27-18-6-9-22(21(26)15-18)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,27,29)/b11-8+.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 441.36 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 22781365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).