(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one

C26H32Cl2N2O3 — CID 173202832

IUPAC(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC(C)c1ccccc1-c1ccc(Cl)c(Cl)c1/C=C/C(=O)N1CCN(CCOCCO)CC1
InChIInChI=1S/C26H32Cl2N2O3/c1-19(2)20-5-3-4-6-21(20)22-7-9-24(27)26(28)23(22)8-10-25(32)30-13-11-29(12-14-30)15-17-33-18-16-31/h3-10,19,31H,11-18H2,1-2H3/b10-8+
InChIKeyZLMQKNWVJNMZPJ-CSKARUKUSA-N
MW491.46 g/mol
LogP4.95
Rot. Bonds9

About (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 173202832) has the molecular formula C26H32Cl2N2O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID173202832
Molecular FormulaC26H32Cl2N2O3
Molecular Weight491.46 g/mol
Exact Mass490.18
IUPAC Name(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC(C)c1ccccc1-c1ccc(Cl)c(Cl)c1/C=C/C(=O)N1CCN(CCOCCO)CC1
InChIInChI=1S/C26H32Cl2N2O3/c1-19(2)20-5-3-4-6-21(20)22-7-9-24(27)26(28)23(22)8-10-25(32)30-13-11-29(12-14-30)15-17-33-18-16-31/h3-10,19,31H,11-18H2,1-2H3/b10-8+
InChIKeyZLMQKNWVJNMZPJ-CSKARUKUSA-N
XLogP4.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one
CID 54052284
1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 91349356
(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 176945307
2-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethanone
CID 111439548
(E)-3-[2,3-dichloro-4-[2,3-dichloro-4-[(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 139989645
(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 21140422
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one
CID 111105265
(E)-3-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 39161596
4-[2-(2-hydroxyethoxy)ethyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 119058857
(2,6-difluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 111439654
(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 137345496
2-[2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 18435678

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one (CID 173202832) is (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one is CC(C)c1ccccc1-c1ccc(Cl)c(Cl)c1/C=C/C(=O)N1CCN(CCOCCO)CC1.
What is the InChIKey of (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZLMQKNWVJNMZPJ-CSKARUKUSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3/c1-19(2)20-5-3-4-6-21(20)22-7-9-24(27)26(28)23(22)8-10-25(32)30-13-11-29(12-14-30)15-17-33-18-16-31/h3-10,19,31H,11-18H2,1-2H3/b10-8+.
What are the key properties of (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 491.46 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 173202832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).