2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

C24H29ClN2O4 — CID 55776017

IUPAC2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H29ClN2O4/c1-16-21-18(28)14-24(2,3)15-20(21)31-22(16)23(29)27-10-8-26(9-11-27)12-13-30-19-7-5-4-6-17(19)25/h4-7H,8-15H2,1-3H3
InChIKeyZMUFOKUJHFSTJY-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.23
Rot. Bonds5

About 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 55776017) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
PubChem CID55776017
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H29ClN2O4/c1-16-21-18(28)14-24(2,3)15-20(21)31-22(16)23(29)27-10-8-26(9-11-27)12-13-30-19-7-5-4-6-17(19)25/h4-7H,8-15H2,1-3H3
InChIKeyZMUFOKUJHFSTJY-UHFFFAOYSA-N
XLogP4.23
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one with MolForge

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Related Compounds

(5-bromo-3-methylfuran-2-yl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 55776048
3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 55771774
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 87000693
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 33324195
(2-aminophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 119946345
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119839329
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 47014936
[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 6228930
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 33323201
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 33324353

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (CID 55776017) is 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is ZMUFOKUJHFSTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-16-21-18(28)14-24(2,3)15-20(21)31-22(16)23(29)27-10-8-26(9-11-27)12-13-30-19-7-5-4-6-17(19)25/h4-7H,8-15H2,1-3H3.
What are the key properties of 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 444.96 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 55776017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).