4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid

C22H27ClN2O6S — CID 71312050

IUPAC4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid
SMILESO=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1.O=S(=O)(O)O
InChIInChI=1S/C22H25ClN2O2.H2O4S/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27;1-5(2,3)4/h1-10H,11-17H2,(H,26,27);(H2,1,2,3,4)/b2-1+;
InChIKeyOVMQIVIYKXXEIT-TYYBGVCCSA-N
MW482.99 g/mol
LogP3.26
Rot. Bonds7

About 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid

4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid (PubChem CID 71312050) has the molecular formula C22H27ClN2O6S and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid.

Molecular Properties

Compound Name4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid
PubChem CID71312050
Molecular FormulaC22H27ClN2O6S
Molecular Weight482.99 g/mol
Exact Mass482.13
IUPAC Name4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid
SMILESO=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1.O=S(=O)(O)O
InChIInChI=1S/C22H25ClN2O2.H2O4S/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27;1-5(2,3)4/h1-10H,11-17H2,(H,26,27);(H2,1,2,3,4)/b2-1+;
InChIKeyOVMQIVIYKXXEIT-TYYBGVCCSA-N
XLogP3.26
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

BM 15766
CID 6437849
4-(2-(4-(3-(4-Chlorophenyl)-2-propen-1-yl)-1-piperazinyl)ethyl)benzoic acid
CID 114892
4-(((4-(4-Chlorobenzyl)-1-piperazinyl)imino)methyl)benzoic acid
CID 5347529
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate
CID 54758559
N,N'-bis(4-carboxyphenylmethylene)piperazine
CID 68027183
4-(4-Carboxy-2-fluorobenzylidene)-1-(4-chlorobenzoyl)piperidine
CID 19372677
4-[4-[[Butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68519432
2-[1-[(4-Chlorophenyl)methyl]piperidin-4-yl]-4-fluorobenzoic acid
CID 140984887
4-[4-(4-Chlorobenzoyl)piperidine-1-carbonyl]-3-fluorobenzoic acid
CID 120390942
4-[[4-(4-Chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 121921646
4-[[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]benzoic acid
CID 121921860
4-[[4-[(2-Chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]benzoic acid
CID 121921908

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid?
The IUPAC name of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid (CID 71312050) is 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid.
What is the SMILES notation for 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid?
The canonical SMILES for 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid is O=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1.O=S(=O)(O)O.
What is the InChIKey of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid?
The InChIKey is OVMQIVIYKXXEIT-TYYBGVCCSA-N. The full InChI is InChI=1S/C22H25ClN2O2.H2O4S/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27;1-5(2,3)4/h1-10H,11-17H2,(H,26,27);(H2,1,2,3,4)/b2-1+;.
What are the key properties of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid?
4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid has a molecular weight of 482.99 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid is sourced from PubChem (CID 71312050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).