2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone

C31H31Cl2N3O4 — CID 127052262

IUPAC2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)COc5ccc(Cl)cc5Cl)CC4)cc3)oc2c1
InChIInChI=1S/C31H31Cl2N3O4/c1-3-34(4-2)25-11-7-22-17-29(40-28(22)19-25)31(38)21-5-9-24(10-6-21)35-13-15-36(16-14-35)30(37)20-39-27-12-8-23(32)18-26(27)33/h5-12,17-19H,3-4,13-16,20H2,1-2H3
InChIKeyNPMVSNDHTDSLMY-UHFFFAOYSA-N
MW580.51 g/mol
LogP6.54
Rot. Bonds9

About 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 127052262) has the molecular formula C31H31Cl2N3O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone
PubChem CID127052262
Molecular FormulaC31H31Cl2N3O4
Molecular Weight580.51 g/mol
Exact Mass579.17
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)COc5ccc(Cl)cc5Cl)CC4)cc3)oc2c1
InChIInChI=1S/C31H31Cl2N3O4/c1-3-34(4-2)25-11-7-22-17-29(40-28(22)19-25)31(38)21-5-9-24(10-6-21)35-13-15-36(16-14-35)30(37)20-39-27-12-8-23(32)18-26(27)33/h5-12,17-19H,3-4,13-16,20H2,1-2H3
InChIKeyNPMVSNDHTDSLMY-UHFFFAOYSA-N
XLogP6.54
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9228398
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108546866
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
2-(2,4-dichlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 108536090
5-chloro-N,N-diethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 30145639
ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 108568978
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 716264
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone (CID 127052262) is 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone is CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)COc5ccc(Cl)cc5Cl)CC4)cc3)oc2c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is NPMVSNDHTDSLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O4/c1-3-34(4-2)25-11-7-22-17-29(40-28(22)19-25)31(38)21-5-9-24(10-6-21)35-13-15-36(16-14-35)30(37)20-39-27-12-8-23(32)18-26(27)33/h5-12,17-19H,3-4,13-16,20H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 580.51 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 127052262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).