(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

C22H21Cl2N3O5 — CID 25265309

IUPAC(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C(CCN1CCN(C(=O)OCc2ccc(Cl)c(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H21Cl2N3O5/c23-16-3-1-14(11-17(16)24)13-31-22(30)27-9-7-26(8-10-27)6-5-19(28)15-2-4-18-20(12-15)32-21(29)25-18/h1-4,11-12H,5-10,13H2,(H,25,29)
InChIKeyVDVHVSXXMAAGKZ-UHFFFAOYSA-N
MW478.33 g/mol
LogP3.96
Rot. Bonds6

About (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (PubChem CID 25265309) has the molecular formula C22H21Cl2N3O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
PubChem CID25265309
Molecular FormulaC22H21Cl2N3O5
Molecular Weight478.33 g/mol
Exact Mass477.09
IUPAC Name(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C(CCN1CCN(C(=O)OCc2ccc(Cl)c(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H21Cl2N3O5/c23-16-3-1-14(11-17(16)24)13-31-22(30)27-9-7-26(8-10-27)6-5-19(28)15-2-4-18-20(12-15)32-21(29)25-18/h1-4,11-12H,5-10,13H2,(H,25,29)
InChIKeyVDVHVSXXMAAGKZ-UHFFFAOYSA-N
XLogP3.96
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (CID 25265309) is (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is O=C(CCN1CCN(C(=O)OCc2ccc(Cl)c(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The InChIKey is VDVHVSXXMAAGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5/c23-16-3-1-14(11-17(16)24)13-31-22(30)27-9-7-26(8-10-27)6-5-19(28)15-2-4-18-20(12-15)32-21(29)25-18/h1-4,11-12H,5-10,13H2,(H,25,29).
What are the key properties of (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate has a molecular weight of 478.33 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 25265309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).