tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate

C26H27ClN2O6 — CID 170567446

IUPACtert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(OC(=O)c3cc4cc(CCl)ccc4oc3=O)cc2)CC1
InChIInChI=1S/C26H27ClN2O6/c1-26(2,3)35-25(32)29-12-10-28(11-13-29)19-5-7-20(8-6-19)33-23(30)21-15-18-14-17(16-27)4-9-22(18)34-24(21)31/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyKNWRXVDIOIEVSE-UHFFFAOYSA-N
MW498.96 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate (PubChem CID 170567446) has the molecular formula C26H27ClN2O6 and a molecular weight of 498.96 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
PubChem CID170567446
Molecular FormulaC26H27ClN2O6
Molecular Weight498.96 g/mol
Exact Mass498.16
IUPAC Nametert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(OC(=O)c3cc4cc(CCl)ccc4oc3=O)cc2)CC1
InChIInChI=1S/C26H27ClN2O6/c1-26(2,3)35-25(32)29-12-10-28(11-13-29)19-5-7-20(8-6-19)33-23(30)21-15-18-14-17(16-27)4-9-22(18)34-24(21)31/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyKNWRXVDIOIEVSE-UHFFFAOYSA-N
XLogP4.81
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 11244883
tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 170567471
tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate
CID 134255245
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
CID 159071042
tert-butyl 4-[1-[(4-methoxyphenyl)methyl]indazol-6-yl]piperazine-1-carboxylate
CID 59781293
S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
CID 18681666
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate (CID 170567446) is tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(OC(=O)c3cc4cc(CCl)ccc4oc3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate?
The InChIKey is KNWRXVDIOIEVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O6/c1-26(2,3)35-25(32)29-12-10-28(11-13-29)19-5-7-20(8-6-19)33-23(30)21-15-18-14-17(16-27)4-9-22(18)34-24(21)31/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate has a molecular weight of 498.96 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170567446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).