ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate

C23H26N2O3 — CID 66572409

IUPACethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2cccc3ccccc23)C1
InChIInChI=1S/C23H26N2O3/c1-2-28-23(27)19-15-25(20-14-8-10-16-9-6-7-13-18(16)20)22(26)21(19)24-17-11-4-3-5-12-17/h6-10,13-14,17,24H,2-5,11-12,15H2,1H3
InChIKeyYOFIRKQBIPYQJW-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.93
Rot. Bonds5

About ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate

ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 66572409) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID66572409
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nameethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2cccc3ccccc23)C1
InChIInChI=1S/C23H26N2O3/c1-2-28-23(27)19-15-25(20-14-8-10-16-9-6-7-13-18(16)20)22(26)21(19)24-17-11-4-3-5-12-17/h6-10,13-14,17,24H,2-5,11-12,15H2,1H3
InChIKeyYOFIRKQBIPYQJW-UHFFFAOYSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate (CID 66572409) is ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2cccc3ccccc23)C1.
What is the InChIKey of ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is YOFIRKQBIPYQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-2-28-23(27)19-15-25(20-14-8-10-16-9-6-7-13-18(16)20)22(26)21(19)24-17-11-4-3-5-12-17/h6-10,13-14,17,24H,2-5,11-12,15H2,1H3.
What are the key properties of ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylamino)-1-naphthalen-1-yl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 66572409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).