tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate

C29H31Cl3N4O4 — CID 167957191

IUPACtert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)Nc1ccc(C2CN(C(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C29H31Cl3N4O4/c1-18-21(27(32)36(34-18)16-22-23(30)6-5-7-24(22)31)12-13-26(37)33-20-10-8-19(9-11-20)25-17-35(14-15-39-25)28(38)40-29(2,3)4/h5-13,25H,14-17H2,1-4H3,(H,33,37)/b13-12+
InChIKeyLERDOCGLRXSRPQ-OUKQBFOZSA-N
MW605.95 g/mol
LogP7.16
Rot. Bonds6

About tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate

tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate (PubChem CID 167957191) has the molecular formula C29H31Cl3N4O4 and a molecular weight of 605.95 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate
PubChem CID167957191
Molecular FormulaC29H31Cl3N4O4
Molecular Weight605.95 g/mol
Exact Mass604.14
IUPAC Nametert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)Nc1ccc(C2CN(C(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C29H31Cl3N4O4/c1-18-21(27(32)36(34-18)16-22-23(30)6-5-7-24(22)31)12-13-26(37)33-20-10-8-19(9-11-20)25-17-35(14-15-39-25)28(38)40-29(2,3)4/h5-13,25H,14-17H2,1-4H3,(H,33,37)/b13-12+
InChIKeyLERDOCGLRXSRPQ-OUKQBFOZSA-N
XLogP7.16
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.95
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-phenylmorpholine-4-carboxylate
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(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 2551830
tert-butyl (2R)-2-[4-(nitrosomethyl)phenyl]morpholine-4-carboxylate
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tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate
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tert-butyl 2-[4-[[1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate
CID 90048132
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate (CID 167957191) is tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate is Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)Nc1ccc(C2CN(C(=O)OC(C)(C)C)CCO2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate?
The InChIKey is LERDOCGLRXSRPQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H31Cl3N4O4/c1-18-21(27(32)36(34-18)16-22-23(30)6-5-7-24(22)31)12-13-26(37)33-20-10-8-19(9-11-20)25-17-35(14-15-39-25)28(38)40-29(2,3)4/h5-13,25H,14-17H2,1-4H3,(H,33,37)/b13-12+.
What are the key properties of tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate?
tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate has a molecular weight of 605.95 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 167957191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).