4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate

C25H25Cl2N4O5- — CID 20519303

IUPAC4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate
SMILESO=C([O-])N1CCN(c2cccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)c2)CC1
InChIInChI=1S/C25H26Cl2N4O5/c26-18-4-5-22(23(27)12-18)25(16-29-7-6-28-17-29)35-15-21(36-25)14-34-20-3-1-2-19(13-20)30-8-10-31(11-9-30)24(32)33/h1-7,12-13,17,21H,8-11,14-16H2,(H,32,33)/p-1
InChIKeyQROPZTXFGWLLAW-UHFFFAOYSA-M
MW532.40 g/mol
LogP3.00
Rot. Bonds7

About 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate

4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate (PubChem CID 20519303) has the molecular formula C25H25Cl2N4O5- and a molecular weight of 532.40 g/mol. Its IUPAC name is 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate
PubChem CID20519303
Molecular FormulaC25H25Cl2N4O5-
Molecular Weight532.40 g/mol
Exact Mass531.12
IUPAC Name4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate
SMILESO=C([O-])N1CCN(c2cccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)c2)CC1
InChIInChI=1S/C25H26Cl2N4O5/c26-18-4-5-22(23(27)12-18)25(16-29-7-6-28-17-29)35-15-21(36-25)14-34-20-3-1-2-19(13-20)30-8-10-31(11-9-30)24(32)33/h1-7,12-13,17,21H,8-11,14-16H2,(H,32,33)/p-1
InChIKeyQROPZTXFGWLLAW-UHFFFAOYSA-M
XLogP3.00
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 70539730
4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide
CID 12854726
1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;2H-triazole
CID 66857792
2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 54412867
methyl 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 54407266
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide
CID 54025055
2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine
CID 54086158
1-[4-[4-[5-(4-acetylpiperazin-1-yl)-2-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenoxy]phenyl]piperazin-1-yl]ethanone
CID 97161074
4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide
CID 12854723
1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 13388695
[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid
CID 54186816
phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate
CID 54436143

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate?
The IUPAC name of 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate (CID 20519303) is 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate?
The canonical SMILES for 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate is O=C([O-])N1CCN(c2cccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)c2)CC1.
What is the InChIKey of 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate?
The InChIKey is QROPZTXFGWLLAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26Cl2N4O5/c26-18-4-5-22(23(27)12-18)25(16-29-7-6-28-17-29)35-15-21(36-25)14-34-20-3-1-2-19(13-20)30-8-10-31(11-9-30)24(32)33/h1-7,12-13,17,21H,8-11,14-16H2,(H,32,33)/p-1.
What are the key properties of 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate?
4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 532.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20519303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).