ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate

C36H38ClN3O4 — CID 11284961

IUPACethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(C2CCCCC2)n(-c2ccc(OCc3cc(C(=O)NC)ccc3-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C36H38ClN3O4/c1-4-43-36(42)24(2)20-30-22-34(26-8-6-5-7-9-26)40(39-30)31-15-17-32(18-16-31)44-23-28-21-27(35(41)38-3)12-19-33(28)25-10-13-29(37)14-11-25/h10-22,26H,4-9,23H2,1-3H3,(H,38,41)/b24-20+
InChIKeyMCCHAXKBPCSWLZ-HIXSDJFHSA-N
MW612.17 g/mol
LogP8.15
Rot. Bonds10

About ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate

ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate (PubChem CID 11284961) has the molecular formula C36H38ClN3O4 and a molecular weight of 612.17 g/mol. Its IUPAC name is ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate
PubChem CID11284961
Molecular FormulaC36H38ClN3O4
Molecular Weight612.17 g/mol
Exact Mass611.26
IUPAC Nameethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(C2CCCCC2)n(-c2ccc(OCc3cc(C(=O)NC)ccc3-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C36H38ClN3O4/c1-4-43-36(42)24(2)20-30-22-34(26-8-6-5-7-9-26)40(39-30)31-15-17-32(18-16-31)44-23-28-21-27(35(41)38-3)12-19-33(28)25-10-13-29(37)14-11-25/h10-22,26H,4-9,23H2,1-3H3,(H,38,41)/b24-20+
InChIKeyMCCHAXKBPCSWLZ-HIXSDJFHSA-N
XLogP8.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.17
LogP ≤ 58.15
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate (CID 11284961) is ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(C2CCCCC2)n(-c2ccc(OCc3cc(C(=O)NC)ccc3-c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate?
The InChIKey is MCCHAXKBPCSWLZ-HIXSDJFHSA-N. The full InChI is InChI=1S/C36H38ClN3O4/c1-4-43-36(42)24(2)20-30-22-34(26-8-6-5-7-9-26)40(39-30)31-15-17-32(18-16-31)44-23-28-21-27(35(41)38-3)12-19-33(28)25-10-13-29(37)14-11-25/h10-22,26H,4-9,23H2,1-3H3,(H,38,41)/b24-20+.
What are the key properties of ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate has a molecular weight of 612.17 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-5-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 11284961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).