methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate

C36H42F2N2O4 — CID 11556230

IUPACmethyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)C(=O)Nc2ccccc2)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C36H42F2N2O4/c1-35(2,3)26-9-8-10-27(21-26)36(15-13-24(14-16-36)20-33(42)44-4)39-23-32(41)31(19-25-17-28(37)22-29(38)18-25)34(43)40-30-11-6-5-7-12-30/h5-12,17-18,20-22,31-32,39,41H,13-16,19,23H2,1-4H3,(H,40,43)/b24-20-
InChIKeyUGKUNDBFXDAJAB-GFMRDNFCSA-N
MW604.74 g/mol
LogP6.58
Rot. Bonds10

About methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate

methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate (PubChem CID 11556230) has the molecular formula C36H42F2N2O4 and a molecular weight of 604.74 g/mol. Its IUPAC name is methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate
PubChem CID11556230
Molecular FormulaC36H42F2N2O4
Molecular Weight604.74 g/mol
Exact Mass604.31
IUPAC Namemethyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)C(=O)Nc2ccccc2)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C36H42F2N2O4/c1-35(2,3)26-9-8-10-27(21-26)36(15-13-24(14-16-36)20-33(42)44-4)39-23-32(41)31(19-25-17-28(37)22-29(38)18-25)34(43)40-30-11-6-5-7-12-30/h5-12,17-18,20-22,31-32,39,41H,13-16,19,23H2,1-4H3,(H,40,43)/b24-20-
InChIKeyUGKUNDBFXDAJAB-GFMRDNFCSA-N
XLogP6.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate?
The IUPAC name of methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate (CID 11556230) is methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate?
The canonical SMILES for methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate is COC(=O)C=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)C(=O)Nc2ccccc2)(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate?
The InChIKey is UGKUNDBFXDAJAB-GFMRDNFCSA-N. The full InChI is InChI=1S/C36H42F2N2O4/c1-35(2,3)26-9-8-10-27(21-26)36(15-13-24(14-16-36)20-33(42)44-4)39-23-32(41)31(19-25-17-28(37)22-29(38)18-25)34(43)40-30-11-6-5-7-12-30/h5-12,17-18,20-22,31-32,39,41H,13-16,19,23H2,1-4H3,(H,40,43)/b24-20-.
What are the key properties of methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate?
methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate has a molecular weight of 604.74 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate is sourced from PubChem (CID 11556230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).