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

C31H30N2O5 — CID 98087633

IUPACmethyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O
InChIInChI=1S/C31H30N2O5/c1-19-6-10-24(11-7-19)32-28(34)18-38-26-12-8-23(9-13-26)17-27-30(35)29(31(36)37-5)22(4)33(27)25-15-20(2)14-21(3)16-25/h6-17H,18H2,1-5H3,(H,32,34)/b27-17-
InChIKeyPFANVVCIBFETDS-PKAZHMFMSA-N
MW510.59 g/mol
LogP5.51
Rot. Bonds7

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

methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate (PubChem CID 98087633) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate
PubChem CID98087633
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Namemethyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O
InChIInChI=1S/C31H30N2O5/c1-19-6-10-24(11-7-19)32-28(34)18-38-26-12-8-23(9-13-26)17-27-30(35)29(31(36)37-5)22(4)33(27)25-15-20(2)14-21(3)16-25/h6-17H,18H2,1-5H3,(H,32,34)/b27-17-
InChIKeyPFANVVCIBFETDS-PKAZHMFMSA-N
XLogP5.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.51
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'}

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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)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
CID 126007480
methyl (5E)-2-methyl-1-(4-methylphenyl)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94846959
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 3727266
methyl 5-[(4-methoxyphenyl)methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 877194
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
2-methoxy-N-[4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 35333453
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 1209403
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 (5Z)-1-(3,4-dichlorophenyl)-2-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94833324
2-[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2917740

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate (CID 98087633) is methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O.
What is the InChIKey of methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate?
The InChIKey is PFANVVCIBFETDS-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-19-6-10-24(11-7-19)32-28(34)18-38-26-12-8-23(9-13-26)17-27-30(35)29(31(36)37-5)22(4)33(27)25-15-20(2)14-21(3)16-25/h6-17H,18H2,1-5H3,(H,32,34)/b27-17-.
What are the key properties of methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate?
methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 98087633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).