(E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one

C24H29ClN2O4 — CID 6437941

IUPAC(E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H29ClN2O4/c1-29-22-16-18(17-23(30-2)24(22)31-3)4-9-21(28)10-11-26-12-14-27(15-13-26)20-7-5-19(25)6-8-20/h4-9,16-17H,10-15H2,1-3H3/b9-4+
InChIKeyRGANYJNRKMSZDG-RUDMXATFSA-N
MW444.96 g/mol
LogP4.16
Rot. Bonds9

About (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one

(E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one (PubChem CID 6437941) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
PubChem CID6437941
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name(E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H29ClN2O4/c1-29-22-16-18(17-23(30-2)24(22)31-3)4-9-21(28)10-11-26-12-14-27(15-13-26)20-7-5-19(25)6-8-20/h4-9,16-17H,10-15H2,1-3H3/b9-4+
InChIKeyRGANYJNRKMSZDG-RUDMXATFSA-N
XLogP4.16
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 71502335
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
CID 46417905
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 170850226
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide
CID 39993399
1-(4-chlorophenyl)-4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine
CID 90477466
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55918519
N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 141250660
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-phenylprop-2-enoate
CID 6433409
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 3-phenylprop-2-enoate
CID 20561
5-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42273491

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one?
The IUPAC name of (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one (CID 6437941) is (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one.
What is the SMILES notation for (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one?
The canonical SMILES for (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one is COc1cc(/C=C/C(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one?
The InChIKey is RGANYJNRKMSZDG-RUDMXATFSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-29-22-16-18(17-23(30-2)24(22)31-3)4-9-21(28)10-11-26-12-14-27(15-13-26)20-7-5-19(25)6-8-20/h4-9,16-17H,10-15H2,1-3H3/b9-4+.
What are the key properties of (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one?
(E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one has a molecular weight of 444.96 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one is sourced from PubChem (CID 6437941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).