tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate

C31H32ClN3O5 — CID 72945972

IUPACtert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccc(-c3nc4ccc(Oc5ccc(Cl)cc5)cc4o3)cc2)CC1
InChIInChI=1S/C31H32ClN3O5/c1-31(2,3)40-30(37)35-18-16-34(17-19-35)28(36)15-6-21-4-7-22(8-5-21)29-33-26-14-13-25(20-27(26)39-29)38-24-11-9-23(32)10-12-24/h4-5,7-14,20H,6,15-19H2,1-3H3
InChIKeyWBGGKMZYNLLMLX-UHFFFAOYSA-N
MW562.07 g/mol
LogP6.95
Rot. Bonds6

About tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate (PubChem CID 72945972) has the molecular formula C31H32ClN3O5 and a molecular weight of 562.07 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate
PubChem CID72945972
Molecular FormulaC31H32ClN3O5
Molecular Weight562.07 g/mol
Exact Mass561.20
IUPAC Nametert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccc(-c3nc4ccc(Oc5ccc(Cl)cc5)cc4o3)cc2)CC1
InChIInChI=1S/C31H32ClN3O5/c1-31(2,3)40-30(37)35-18-16-34(17-19-35)28(36)15-6-21-4-7-22(8-5-21)29-33-26-14-13-25(20-27(26)39-29)38-24-11-9-23(32)10-12-24/h4-5,7-14,20H,6,15-19H2,1-3H3
InChIKeyWBGGKMZYNLLMLX-UHFFFAOYSA-N
XLogP6.95
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
6-(4-chlorophenoxy)-2-[4-(2-methoxyethyl)phenyl]-1,3-benzoxazole
CID 72945603
6-(4-chlorophenoxy)-2-[4-(3-morpholin-4-ylpropyl)phenyl]-1,3-benzoxazole
CID 72945974
tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 122181783
2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole
CID 142715897
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
CID 142715971
tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 142715845
tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719873
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate
CID 88888618
3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 72946731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate (CID 72945972) is tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccc(-c3nc4ccc(Oc5ccc(Cl)cc5)cc4o3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate?
The InChIKey is WBGGKMZYNLLMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O5/c1-31(2,3)40-30(37)35-18-16-34(17-19-35)28(36)15-6-21-4-7-22(8-5-21)29-33-26-14-13-25(20-27(26)39-29)38-24-11-9-23(32)10-12-24/h4-5,7-14,20H,6,15-19H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate has a molecular weight of 562.07 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 72945972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).