methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate

C31H25NO4 — CID 6048257

IUPACmethyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H25NO4/c1-21-29(31(34)35-2)27(30(33)32(21)28-17-9-14-24-13-6-7-16-26(24)28)19-23-12-8-15-25(18-23)36-20-22-10-4-3-5-11-22/h3-19H,20H2,1-2H3/b27-19-
InChIKeyFCQOPYVYCCDOKB-DIBXZPPDSA-N
MW475.54 g/mol
LogP6.30
Rot. Bonds6

About methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate

methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 6048257) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID6048257
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Namemethyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H25NO4/c1-21-29(31(34)35-2)27(30(33)32(21)28-17-9-14-24-13-6-7-16-26(24)28)19-23-12-8-15-25(18-23)36-20-22-10-4-3-5-11-22/h3-19H,20H2,1-2H3/b27-19-
InChIKeyFCQOPYVYCCDOKB-DIBXZPPDSA-N
XLogP6.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 3968674
4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid
CID 4154597
methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126028008
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126379979
methyl 4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 4277328
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126375003
methyl (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6056325
methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 1283192
methyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126004698
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6024463
methyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373344
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 6048257) is methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1.
What is the InChIKey of methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is FCQOPYVYCCDOKB-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H25NO4/c1-21-29(31(34)35-2)27(30(33)32(21)28-17-9-14-24-13-6-7-16-26(24)28)19-23-12-8-15-25(18-23)36-20-22-10-4-3-5-11-22/h3-19H,20H2,1-2H3/b27-19-.
What are the key properties of methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 6048257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).