methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

C24H26Cl2N2O5 — CID 42946242

IUPACmethyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCCOc1cc(/C=C/C(=O)N2CCN(C(C(=O)OC)c3ccccc3Cl)CC2)cc(Cl)c1O
InChIInChI=1S/C24H26Cl2N2O5/c1-3-33-20-15-16(14-19(26)23(20)30)8-9-21(29)27-10-12-28(13-11-27)22(24(31)32-2)17-6-4-5-7-18(17)25/h4-9,14-15,22,30H,3,10-13H2,1-2H3/b9-8+
InChIKeyIFSFSZIRKJTCJK-CMDGGOBGSA-N
MW493.39 g/mol
LogP4.17
Rot. Bonds7

About methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (PubChem CID 42946242) has the molecular formula C24H26Cl2N2O5 and a molecular weight of 493.39 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
PubChem CID42946242
Molecular FormulaC24H26Cl2N2O5
Molecular Weight493.39 g/mol
Exact Mass492.12
IUPAC Namemethyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCCOc1cc(/C=C/C(=O)N2CCN(C(C(=O)OC)c3ccccc3Cl)CC2)cc(Cl)c1O
InChIInChI=1S/C24H26Cl2N2O5/c1-3-33-20-15-16(14-19(26)23(20)30)8-9-21(29)27-10-12-28(13-11-27)22(24(31)32-2)17-6-4-5-7-18(17)25/h4-9,14-15,22,30H,3,10-13H2,1-2H3/b9-8+
InChIKeyIFSFSZIRKJTCJK-CMDGGOBGSA-N
XLogP4.17
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chlorophenyl)-2-[4-(3-ethoxy-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 46553316
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-5-ethoxy-4-hydroxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833111
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55563607
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983
methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate
CID 55473804
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55564385
methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 55554640
methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate
CID 55492463
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (CID 42946242) is methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is CCOc1cc(/C=C/C(=O)N2CCN(C(C(=O)OC)c3ccccc3Cl)CC2)cc(Cl)c1O.
What is the InChIKey of methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The InChIKey is IFSFSZIRKJTCJK-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H26Cl2N2O5/c1-3-33-20-15-16(14-19(26)23(20)30)8-9-21(29)27-10-12-28(13-11-27)22(24(31)32-2)17-6-4-5-7-18(17)25/h4-9,14-15,22,30H,3,10-13H2,1-2H3/b9-8+.
What are the key properties of methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate has a molecular weight of 493.39 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 42946242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).