methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate

C24H18N2O6 — CID 135679114

IUPACmethyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1c(/C=C2\C(=O)C=Cc3ccccc32)c(O)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C24H18N2O6/c1-14-22(24(29)32-2)20(13-19-18-6-4-3-5-15(18)7-12-21(19)27)23(28)25(14)16-8-10-17(11-9-16)26(30)31/h3-13,28H,1-2H3/b19-13-
InChIKeyBFSMEVITUVKBHH-UYRXBGFRSA-N
MW430.42 g/mol
LogP4.32
Rot. Bonds4

About methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate

methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate (PubChem CID 135679114) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
PubChem CID135679114
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC Namemethyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1c(/C=C2\C(=O)C=Cc3ccccc32)c(O)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C24H18N2O6/c1-14-22(24(29)32-2)20(13-19-18-6-4-3-5-15(18)7-12-21(19)27)23(28)25(14)16-8-10-17(11-9-16)26(30)31/h3-13,28H,1-2H3/b19-13-
InChIKeyBFSMEVITUVKBHH-UYRXBGFRSA-N
XLogP4.32
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-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 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
CID 137021959
methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
CID 137094293
(1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one
CID 12963086
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
CID 2826502
methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1129172
methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
CID 139787222
6-hydroxy-5-(indol-2-ylidenemethyl)-1-(4-nitrophenyl)pyrimidine-2,4-dione
CID 137065643
methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135571955
2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid
CID 137264891
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
methyl 2-(3-nitrophenyl)benzoate
CID 11708670

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate (CID 135679114) is methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate is COC(=O)c1c(/C=C2\C(=O)C=Cc3ccccc32)c(O)n(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
The InChIKey is BFSMEVITUVKBHH-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H18N2O6/c1-14-22(24(29)32-2)20(13-19-18-6-4-3-5-15(18)7-12-21(19)27)23(28)25(14)16-8-10-17(11-9-16)26(30)31/h3-13,28H,1-2H3/b19-13-.
What are the key properties of methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 135679114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).