methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate

C25H28ClN3O4 — CID 43063634

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(C)n(Cc3ccco3)c2C)CC1
InChIInChI=1S/C25H28ClN3O4/c1-17-15-22(18(2)29(17)16-21-5-4-14-33-21)24(30)28-12-10-27(11-13-28)23(25(31)32-3)19-6-8-20(26)9-7-19/h4-9,14-15,23H,10-13,16H2,1-3H3
InChIKeyPHGXZROIEPOCHO-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.07
Rot. Bonds6

About methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate (PubChem CID 43063634) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate
PubChem CID43063634
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(C)n(Cc3ccco3)c2C)CC1
InChIInChI=1S/C25H28ClN3O4/c1-17-15-22(18(2)29(17)16-21-5-4-14-33-21)24(30)28-12-10-27(11-13-28)23(25(31)32-3)19-6-8-20(26)9-7-19/h4-9,14-15,23H,10-13,16H2,1-3H3
InChIKeyPHGXZROIEPOCHO-UHFFFAOYSA-N
XLogP4.07
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732435
[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252292
methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 30715286
4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33007376
(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 9276152
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063817
methyl 2-(4-chlorophenyl)-2-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetate
CID 78866443
1-(furan-2-ylmethyl)-2,5-dimethyl-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrole-3-carboxamide
CID 51097792
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4840926

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate (CID 43063634) is methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(C)n(Cc3ccco3)c2C)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate?
The InChIKey is PHGXZROIEPOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-17-15-22(18(2)29(17)16-21-5-4-14-33-21)24(30)28-12-10-27(11-13-28)23(25(31)32-3)19-6-8-20(26)9-7-19/h4-9,14-15,23H,10-13,16H2,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate has a molecular weight of 469.97 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 43063634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).