ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate

C28H27NO3 — CID 66685938

IUPACethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(-n2c(-c3ccccc3)cc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H27NO3/c1-3-31-28(30)18-19-32-25-16-14-24(15-17-25)29-21(2)26(22-10-6-4-7-11-22)20-27(29)23-12-8-5-9-13-23/h4-17,20H,3,18-19H2,1-2H3
InChIKeyBXAJJKJWTKOIGE-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.45
Rot. Bonds8

About ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate

ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate (PubChem CID 66685938) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate
PubChem CID66685938
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Nameethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(-n2c(-c3ccccc3)cc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H27NO3/c1-3-31-28(30)18-19-32-25-16-14-24(15-17-25)29-21(2)26(22-10-6-4-7-11-22)20-27(29)23-12-8-5-9-13-23/h4-17,20H,3,18-19H2,1-2H3
InChIKeyBXAJJKJWTKOIGE-UHFFFAOYSA-N
XLogP6.45
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
propyl 3-phenoxypropanoate
CID 43389568
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7230572
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 3-[3-(4-hydroxyphenyl)phenoxy]propanoate
CID 174425410
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316893
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate?
The IUPAC name of ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate (CID 66685938) is ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate.
What is the SMILES notation for ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate?
The canonical SMILES for ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate is CCOC(=O)CCOc1ccc(-n2c(-c3ccccc3)cc(-c3ccccc3)c2C)cc1.
What is the InChIKey of ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate?
The InChIKey is BXAJJKJWTKOIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-3-31-28(30)18-19-32-25-16-14-24(15-17-25)29-21(2)26(22-10-6-4-7-11-22)20-27(29)23-12-8-5-9-13-23/h4-17,20H,3,18-19H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate?
ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate has a molecular weight of 425.53 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoate is sourced from PubChem (CID 66685938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).