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

C30H34N2O5 — CID 98087670

IUPACmethyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O
InChIInChI=1S/C30H34N2O5/c1-19-14-20(2)16-24(15-19)32-21(3)28(30(35)36-4)29(34)26(32)17-22-10-12-25(13-11-22)37-18-27(33)31-23-8-6-5-7-9-23/h10-17,23H,5-9,18H2,1-4H3,(H,31,33)/b26-17-
InChIKeySSXKLVWJXBDPAC-ONUIUJJFSA-N
MW502.61 g/mol
LogP5.01
Rot. Bonds7

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

methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate (PubChem CID 98087670) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate
PubChem CID98087670
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Namemethyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O
InChIInChI=1S/C30H34N2O5/c1-19-14-20(2)16-24(15-19)32-21(3)28(30(35)36-4)29(34)26(32)17-22-10-12-25(13-11-22)37-18-27(33)31-23-8-6-5-7-9-23/h10-17,23H,5-9,18H2,1-4H3,(H,31,33)/b26-17-
InChIKeySSXKLVWJXBDPAC-ONUIUJJFSA-N
XLogP5.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.01
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]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
CID 126007480
methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate
CID 98087633
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
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 3727266
methyl (5E)-2-methyl-1-(4-methylphenyl)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94846959
methyl 5-[(4-methoxyphenyl)methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 877194
N-cyclododecyl-2-(4-methylphenoxy)acetamide
CID 2788426
N-cyclohexyl-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 720119
N-cyclopentyl-2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 4574357
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067529
2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 6035728

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate (CID 98087670) is methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O.
What is the InChIKey of methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate?
The InChIKey is SSXKLVWJXBDPAC-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-19-14-20(2)16-24(15-19)32-21(3)28(30(35)36-4)29(34)26(32)17-22-10-12-25(13-11-22)37-18-27(33)31-23-8-6-5-7-9-23/h10-17,23H,5-9,18H2,1-4H3,(H,31,33)/b26-17-.
What are the key properties of methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate?
methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 5.01, 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]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 98087670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).