(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid

C15H17ClN2O3 — CID 114858489

IUPAC(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1C(=O)NCCN1c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H17ClN2O3/c1-2-12-15(21)17-7-8-18(12)13-9-11(16)5-3-10(13)4-6-14(19)20/h3-6,9,12H,2,7-8H2,1H3,(H,17,21)(H,19,20)/b6-4+
InChIKeyWZOALKPOYPMPGY-GQCTYLIASA-N
MW308.76 g/mol
LogP2.15
Rot. Bonds4

About (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 114858489) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID114858489
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1C(=O)NCCN1c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H17ClN2O3/c1-2-12-15(21)17-7-8-18(12)13-9-11(16)5-3-10(13)4-6-14(19)20/h3-6,9,12H,2,7-8H2,1H3,(H,17,21)(H,19,20)/b6-4+
InChIKeyWZOALKPOYPMPGY-GQCTYLIASA-N
XLogP2.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (CID 114858489) is (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is CCC1C(=O)NCCN1c1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is WZOALKPOYPMPGY-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-2-12-15(21)17-7-8-18(12)13-9-11(16)5-3-10(13)4-6-14(19)20/h3-6,9,12H,2,7-8H2,1H3,(H,17,21)(H,19,20)/b6-4+.
What are the key properties of (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 308.76 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).