(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one

C24H29ClN2O4 — CID 78777649

IUPAC(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1OCC
InChIInChI=1S/C24H29ClN2O4/c1-3-15-31-24-21(25)16-18(17-22(24)30-4-2)5-10-23(29)27-13-11-26(12-14-27)19-6-8-20(28)9-7-19/h5-10,16-17,28H,3-4,11-15H2,1-2H3/b10-5+
InChIKeyMCLKTBODVVCWAA-BJMVGYQFSA-N
MW444.96 g/mol
LogP4.60
Rot. Bonds8

About (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 78777649) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID78777649
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1OCC
InChIInChI=1S/C24H29ClN2O4/c1-3-15-31-24-21(25)16-18(17-22(24)30-4-2)5-10-23(29)27-13-11-26(12-14-27)19-6-8-20(28)9-7-19/h5-10,16-17,28H,3-4,11-15H2,1-2H3/b10-5+
InChIKeyMCLKTBODVVCWAA-BJMVGYQFSA-N
XLogP4.60
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55918519
3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 55978664
N-benzyl-2-[4-[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 34437429
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 72688424
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 51942883
1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 166212943
(E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 24618337

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 78777649) is (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one is CCCOc1c(Cl)cc(/C=C/C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1OCC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MCLKTBODVVCWAA-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-3-15-31-24-21(25)16-18(17-22(24)30-4-2)5-10-23(29)27-13-11-26(12-14-27)19-6-8-20(28)9-7-19/h5-10,16-17,28H,3-4,11-15H2,1-2H3/b10-5+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 444.96 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78777649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).