ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate

C25H21NO3 — CID 5286335

IUPACethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccc2ccccc12
InChIInChI=1S/C25H21NO3/c1-3-29-25(28)23-17(2)26(20-13-5-4-6-14-20)24(27)22(23)16-19-12-9-11-18-10-7-8-15-21(18)19/h4-16H,3H2,1-2H3/b22-16-
InChIKeyIEZZKBRYPGJHEX-JWGURIENSA-N
MW383.45 g/mol
LogP5.11
Rot. Bonds4

About ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate

ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate (PubChem CID 5286335) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate
PubChem CID5286335
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Nameethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccc2ccccc12
InChIInChI=1S/C25H21NO3/c1-3-29-25(28)23-17(2)26(20-13-5-4-6-14-20)24(27)22(23)16-19-12-9-11-18-10-7-8-15-21(18)19/h4-16H,3H2,1-2H3/b22-16-
InChIKeyIEZZKBRYPGJHEX-JWGURIENSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
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 ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate (CID 5286335) is ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccc2ccccc12.
What is the InChIKey of ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate?
The InChIKey is IEZZKBRYPGJHEX-JWGURIENSA-N. The full InChI is InChI=1S/C25H21NO3/c1-3-29-25(28)23-17(2)26(20-13-5-4-6-14-20)24(27)22(23)16-19-12-9-11-18-10-7-8-15-21(18)19/h4-16H,3H2,1-2H3/b22-16-.
What are the key properties of ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate?
ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 5286335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).