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

C30H23Cl4N3O3 — CID 4010917

IUPACN-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
InChIInChI=1S/C30H23Cl4N3O3/c31-20-6-4-19(5-7-20)30(39)37-16-14-36(15-17-37)26-11-8-21(18-25(26)33)35-28(38)13-10-22-9-12-27(40-22)23-2-1-3-24(32)29(23)34/h1-13,18H,14-17H2,(H,35,38)
InChIKeyNLCMTEHJFICXLA-UHFFFAOYSA-N
MW615.34 g/mol
LogP8.17
Rot. Bonds6

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

N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4010917) has the molecular formula C30H23Cl4N3O3 and a molecular weight of 615.34 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID4010917
Molecular FormulaC30H23Cl4N3O3
Molecular Weight615.34 g/mol
Exact Mass613.05
IUPAC NameN-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
InChIInChI=1S/C30H23Cl4N3O3/c31-20-6-4-19(5-7-20)30(39)37-16-14-36(15-17-37)26-11-8-21(18-25(26)33)35-28(38)13-10-22-9-12-27(40-22)23-2-1-3-24(32)29(23)34/h1-13,18H,14-17H2,(H,35,38)
InChIKeyNLCMTEHJFICXLA-UHFFFAOYSA-N
XLogP8.17
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.34
LogP ≤ 58.17
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)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317806
(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
(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17319208
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 4528607
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17319511
(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17066273
N-(2,5-dichlorophenyl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3673672
(E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17018332
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317728
(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-(4-chlorophenyl)furan-2-yl]-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17358570
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 22781365

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 4010917) is N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is NLCMTEHJFICXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl4N3O3/c31-20-6-4-19(5-7-20)30(39)37-16-14-36(15-17-37)26-11-8-21(18-25(26)33)35-28(38)13-10-22-9-12-27(40-22)23-2-1-3-24(32)29(23)34/h1-13,18H,14-17H2,(H,35,38).
What are the key properties of N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 615.34 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4010917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).