methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate

C29H32N2O5 — CID 126007480

IUPACmethyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O
InChIInChI=1S/C29H32N2O5/c1-19-9-13-23(14-10-19)31-20(2)27(29(34)35-3)28(33)25(31)17-21-11-15-24(16-12-21)36-18-26(32)30-22-7-5-4-6-8-22/h9-17,22H,4-8,18H2,1-3H3,(H,30,32)/b25-17-
InChIKeyNMDMYRORNPRYNU-UQQQWYQISA-N
MW488.58 g/mol
LogP4.70
Rot. Bonds7

About methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate

methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate (PubChem CID 126007480) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
PubChem CID126007480
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Namemethyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O
InChIInChI=1S/C29H32N2O5/c1-19-9-13-23(14-10-19)31-20(2)27(29(34)35-3)28(33)25(31)17-21-11-15-24(16-12-21)36-18-26(32)30-22-7-5-4-6-8-22/h9-17,22H,4-8,18H2,1-3H3,(H,30,32)/b25-17-
InChIKeyNMDMYRORNPRYNU-UQQQWYQISA-N
XLogP4.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-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

methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate
CID 98087670
methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate
CID 98087633
methyl (5E)-2-methyl-1-(4-methylphenyl)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94846959
methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate
CID 94833039
N-cyclododecyl-2-(4-methylphenoxy)acetamide
CID 2788426
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 3727266
methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 126008673
N-cyclohexyl-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 720119
methyl 5-[(4-methoxyphenyl)methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 877194
methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
CID 1360516
methyl (5Z)-1-(3,4-dichlorophenyl)-2-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94833324
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5348925

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate (CID 126007480) is methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O.
What is the InChIKey of methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
The InChIKey is NMDMYRORNPRYNU-UQQQWYQISA-N. The full InChI is InChI=1S/C29H32N2O5/c1-19-9-13-23(14-10-19)31-20(2)27(29(34)35-3)28(33)25(31)17-21-11-15-24(16-12-21)36-18-26(32)30-22-7-5-4-6-8-22/h9-17,22H,4-8,18H2,1-3H3,(H,30,32)/b25-17-.
What are the key properties of methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126007480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).