ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate

C18H17NO4 — CID 54737682

IUPACethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2cccc3ccccc23)C1
InChIInChI=1S/C18H17NO4/c1-2-23-18(22)15-11-19(17(21)16(15)20)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,20H,2,10-11H2,1H3
InChIKeyVGVQUYVOTNQHKH-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.56
Rot. Bonds4

About ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate

ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54737682) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54737682
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2cccc3ccccc23)C1
InChIInChI=1S/C18H17NO4/c1-2-23-18(22)15-11-19(17(21)16(15)20)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,20H,2,10-11H2,1H3
InChIKeyVGVQUYVOTNQHKH-UHFFFAOYSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 54737682) is ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(Cc2cccc3ccccc23)C1.
What is the InChIKey of ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is VGVQUYVOTNQHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-23-18(22)15-11-19(17(21)16(15)20)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,20H,2,10-11H2,1H3.
What are the key properties of ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54737682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).