ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate

C18H25NO2 — CID 10946113

IUPACethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCCCCCC1(C(=O)OCC)CCC(c2ccccc2)=N1
InChIInChI=1S/C18H25NO2/c1-3-5-9-13-18(17(20)21-4-2)14-12-16(19-18)15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3
InChIKeyZAPDTBKZZZOCTA-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.15
Rot. Bonds7

About ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate

ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate (PubChem CID 10946113) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate
PubChem CID10946113
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCCCCCC1(C(=O)OCC)CCC(c2ccccc2)=N1
InChIInChI=1S/C18H25NO2/c1-3-5-9-13-18(17(20)21-4-2)14-12-16(19-18)15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3
InChIKeyZAPDTBKZZZOCTA-UHFFFAOYSA-N
XLogP4.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 159021181
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2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate
CID 70676111
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ethyl 2-(4-phenylphenoxy)heptanoate
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ethyl 5-phenyl-4H-pyrazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate (CID 10946113) is ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate is CCCCCC1(C(=O)OCC)CCC(c2ccccc2)=N1.
What is the InChIKey of ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is ZAPDTBKZZZOCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-5-9-13-18(17(20)21-4-2)14-12-16(19-18)15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3.
What are the key properties of ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 10946113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).