ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate

C24H22N2O5 — CID 59477553

IUPACethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccccc3OCCOC(C)=O)c2)cc1
InChIInChI=1S/C24H22N2O5/c1-3-29-24(28)18-8-10-20(11-9-18)26-15-19(14-25)22(16-26)21-6-4-5-7-23(21)31-13-12-30-17(2)27/h4-11,15-16H,3,12-13H2,1-2H3
InChIKeyLDVDXRROUDVURD-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.13
Rot. Bonds8

About ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate

ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate (PubChem CID 59477553) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
PubChem CID59477553
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Nameethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccccc3OCCOC(C)=O)c2)cc1
InChIInChI=1S/C24H22N2O5/c1-3-29-24(28)18-8-10-20(11-9-18)26-15-19(14-25)22(16-26)21-6-4-5-7-23(21)31-13-12-30-17(2)27/h4-11,15-16H,3,12-13H2,1-2H3
InChIKeyLDVDXRROUDVURD-UHFFFAOYSA-N
XLogP4.13
TPSA90.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477852
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid
CID 59478054
4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477754
ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate
CID 59478126
ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477595
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
ethyl 4-(3-cyano-4-phenylpyrrol-1-yl)-3-fluorobenzoate
CID 59477932
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477991
ethyl 4-cyano-3-[4-(2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 70334684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate (CID 59477553) is ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccccc3OCCOC(C)=O)c2)cc1.
What is the InChIKey of ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate?
The InChIKey is LDVDXRROUDVURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-3-29-24(28)18-8-10-20(11-9-18)26-15-19(14-25)22(16-26)21-6-4-5-7-23(21)31-13-12-30-17(2)27/h4-11,15-16H,3,12-13H2,1-2H3.
What are the key properties of ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate?
ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate has a molecular weight of 418.45 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate is sourced from PubChem (CID 59477553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).