(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid

C21H24N2O3 — CID 18954705

IUPAC(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid
SMILESCOc1ccccc1N1CCN(C/C(=C/C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O3/c1-26-20-10-6-5-9-19(20)23-13-11-22(12-14-23)16-18(15-21(24)25)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,24,25)/b18-15-
InChIKeyWKSHSQFCPGXQJF-SDXDJHTJSA-N
MW352.43 g/mol
LogP2.99
Rot. Bonds6

About (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid

(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid (PubChem CID 18954705) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid
PubChem CID18954705
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid
SMILESCOc1ccccc1N1CCN(C/C(=C/C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O3/c1-26-20-10-6-5-9-19(20)23-13-11-22(12-14-23)16-18(15-21(24)25)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,24,25)/b18-15-
InChIKeyWKSHSQFCPGXQJF-SDXDJHTJSA-N
XLogP2.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone chloride
CID 53351715
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methoxy]benzoic acid
CID 20985299
N-(2-acetamidoethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 36845006
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid
CID 15840975

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid?
The IUPAC name of (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid (CID 18954705) is (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid is COc1ccccc1N1CCN(C/C(=C/C(=O)O)c2ccccc2)CC1.
What is the InChIKey of (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid?
The InChIKey is WKSHSQFCPGXQJF-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-20-10-6-5-9-19(20)23-13-11-22(12-14-23)16-18(15-21(24)25)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,24,25)/b18-15-.
What are the key properties of (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid?
(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid has a molecular weight of 352.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid is sourced from PubChem (CID 18954705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).