benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C29H37N3O7 — CID 46219161

IUPACbenzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC.O=C(O)c1ccccc1
InChIInChI=1S/C22H31N3O5.C7H6O2/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;8-7(9)6-4-2-1-3-5-6/h6-7,14-15H,4-5,8-13,16H2,1-3H3;1-5H,(H,8,9)/b7-6+;
InChIKeyBIXOSTOSBBDHPN-UHDJGPCESA-N
MW539.63 g/mol
LogP2.88
Rot. Bonds8

About benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 46219161) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Namebenzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID46219161
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC Namebenzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC.O=C(O)c1ccccc1
InChIInChI=1S/C22H31N3O5.C7H6O2/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;8-7(9)6-4-2-1-3-5-6/h6-7,14-15H,4-5,8-13,16H2,1-3H3;1-5H,(H,8,9)/b7-6+;
InChIKeyBIXOSTOSBBDHPN-UHDJGPCESA-N
XLogP2.88
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hydrogen sulfite;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46218906
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
N,N-diphenyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide;hydrochloride
CID 6445272
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 67706980
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 170850226
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 89089381
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one
CID 25028815
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 2833082
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1119161
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 46219161) is benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BIXOSTOSBBDHPN-UHDJGPCESA-N. The full InChI is InChI=1S/C22H31N3O5.C7H6O2/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;8-7(9)6-4-2-1-3-5-6/h6-7,14-15H,4-5,8-13,16H2,1-3H3;1-5H,(H,8,9)/b7-6+;.
What are the key properties of benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 539.63 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46219161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).