methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate

C26H23NO5 — CID 126375003

IUPACmethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIInChI=1S/C26H23NO5/c1-16-24(26(29)32-4)21(14-18-12-13-19(30-2)15-23(18)31-3)25(28)27(16)22-11-7-9-17-8-5-6-10-20(17)22/h5-15H,1-4H3/b21-14-
InChIKeyPRCRCPWEWWAYRP-STZFKDTASA-N
MW429.47 g/mol
LogP4.73
Rot. Bonds5

About methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate (PubChem CID 126375003) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
PubChem CID126375003
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Namemethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIInChI=1S/C26H23NO5/c1-16-24(26(29)32-4)21(14-18-12-13-19(30-2)15-23(18)31-3)25(28)27(16)22-11-7-9-17-8-5-6-10-20(17)22/h5-15H,1-4H3/b21-14-
InChIKeyPRCRCPWEWWAYRP-STZFKDTASA-N
XLogP4.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 4277328
methyl (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6056325
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126379979
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126025527
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6024463
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126064965
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126372066
methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 3968674
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid
CID 4154597
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 6048257

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate (CID 126375003) is methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)/C1=C\c1ccc(OC)cc1OC.
What is the InChIKey of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate?
The InChIKey is PRCRCPWEWWAYRP-STZFKDTASA-N. The full InChI is InChI=1S/C26H23NO5/c1-16-24(26(29)32-4)21(14-18-12-13-19(30-2)15-23(18)31-3)25(28)27(16)22-11-7-9-17-8-5-6-10-20(17)22/h5-15H,1-4H3/b21-14-.
What are the key properties of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126375003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).