3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one

C38H43Cl2N7O5 — CID 123754061

IUPAC3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one
SMILESCCC(C)n1c(C)cn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4OC)CC3)cc2)c1=O
InChIInChI=1S/C38H43Cl2N7O5/c1-5-26(2)47-27(3)22-45(37(47)48)30-9-7-29(8-10-30)43-16-18-44(19-17-43)35-13-11-31(21-36(35)49-4)50-23-32-24-51-38(52-32,25-46-41-14-15-42-46)33-12-6-28(39)20-34(33)40/h6-15,20-22,26,32H,5,16-19,23-25H2,1-4H3
InChIKeyUDJKVNJEJFUDLN-UHFFFAOYSA-N
MW748.71 g/mol
LogP6.50
Rot. Bonds12

About 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one

3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one (PubChem CID 123754061) has the molecular formula C38H43Cl2N7O5 and a molecular weight of 748.71 g/mol. Its IUPAC name is 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one.

Molecular Properties

Compound Name3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one
PubChem CID123754061
Molecular FormulaC38H43Cl2N7O5
Molecular Weight748.71 g/mol
Exact Mass747.27
IUPAC Name3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one
SMILESCCC(C)n1c(C)cn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4OC)CC3)cc2)c1=O
InChIInChI=1S/C38H43Cl2N7O5/c1-5-26(2)47-27(3)22-45(37(47)48)30-9-7-29(8-10-30)43-16-18-44(19-17-43)35-13-11-31(21-36(35)49-4)50-23-32-24-51-38(52-32,25-46-41-14-15-42-46)33-12-6-28(39)20-34(33)40/h6-15,20-22,26,32H,5,16-19,23-25H2,1-4H3
InChIKeyUDJKVNJEJFUDLN-UHFFFAOYSA-N
XLogP6.50
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.71
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one?
The IUPAC name of 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one (CID 123754061) is 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one.
What is the SMILES notation for 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one?
The canonical SMILES for 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one is CCC(C)n1c(C)cn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4OC)CC3)cc2)c1=O.
What is the InChIKey of 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one?
The InChIKey is UDJKVNJEJFUDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2N7O5/c1-5-26(2)47-27(3)22-45(37(47)48)30-9-7-29(8-10-30)43-16-18-44(19-17-43)35-13-11-31(21-36(35)49-4)50-23-32-24-51-38(52-32,25-46-41-14-15-42-46)33-12-6-28(39)20-34(33)40/h6-15,20-22,26,32H,5,16-19,23-25H2,1-4H3.
What are the key properties of 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one?
3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one has a molecular weight of 748.71 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-4-methylimidazol-2-one is sourced from PubChem (CID 123754061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).