methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate

C18H15NO3 — CID 5396817

IUPACmethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C\c1cccc2ccccc12
InChIInChI=1S/C18H15NO3/c1-11-16(18(21)22-2)15(17(20)19-11)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-10H,1-2H3,(H,19,20)/b15-10-
InChIKeyJUJAIHCJCUDADQ-GDNBJRDFSA-N
MW293.32 g/mol
LogP2.80
Rot. Bonds2

About methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate

methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate (PubChem CID 5396817) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate
PubChem CID5396817
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Namemethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C\c1cccc2ccccc12
InChIInChI=1S/C18H15NO3/c1-11-16(18(21)22-2)15(17(20)19-11)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-10H,1-2H3,(H,19,20)/b15-10-
InChIKeyJUJAIHCJCUDADQ-GDNBJRDFSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate (CID 5396817) is methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc2ccccc12.
What is the InChIKey of methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate?
The InChIKey is JUJAIHCJCUDADQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11-16(18(21)22-2)15(17(20)19-11)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-10H,1-2H3,(H,19,20)/b15-10-.
What are the key properties of methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate?
methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5396817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).