ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate

C29H36N2O3 — CID 142013889

IUPACethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate
SMILESCCCCc1cc(C)cc(/C=N/n2c(-c3ccccc3)cc(C(=O)OCC)c2CCCC)c1O
InChIInChI=1S/C29H36N2O3/c1-5-8-13-23-17-21(4)18-24(28(23)32)20-30-31-26(16-9-6-2)25(29(33)34-7-3)19-27(31)22-14-11-10-12-15-22/h10-12,14-15,17-20,32H,5-9,13,16H2,1-4H3/b30-20+
InChIKeySTTUSEISTNRQBI-TWKHWXDSSA-N
MW460.62 g/mol
LogP6.91
Rot. Bonds11

About ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate

ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate (PubChem CID 142013889) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate
PubChem CID142013889
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Nameethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate
SMILESCCCCc1cc(C)cc(/C=N/n2c(-c3ccccc3)cc(C(=O)OCC)c2CCCC)c1O
InChIInChI=1S/C29H36N2O3/c1-5-8-13-23-17-21(4)18-24(28(23)32)20-30-31-26(16-9-6-2)25(29(33)34-7-3)19-27(31)22-14-11-10-12-15-22/h10-12,14-15,17-20,32H,5-9,13,16H2,1-4H3/b30-20+
InChIKeySTTUSEISTNRQBI-TWKHWXDSSA-N
XLogP6.91
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate
CID 142013810
ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
CID 102196268
ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate
CID 136657562
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
ethyl 2,5-dibutylbenzoate
CID 166059942
(3,5-dibutyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 23109188
ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
CID 163830402
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
2-butyl-6-methylphenol;prop-2-enyl benzoate
CID 174528633
1-[1-[(E)-(3-anthracen-9-yl-2-hydroxyphenyl)methylideneamino]-5-(2,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone;1-[1-[(E)-(3-anthracen-9-yl-2-hydroxyphenyl)methylideneamino]-2,5-dimethylpyrrol-3-yl]ethanone;2-anthracen-9-yl-6-[(E)-pyrrol-1-yliminomethyl]phenol;ethyl 1-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate
CID 172932314
diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
CID 11036889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate (CID 142013889) is ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate is CCCCc1cc(C)cc(/C=N/n2c(-c3ccccc3)cc(C(=O)OCC)c2CCCC)c1O.
What is the InChIKey of ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate?
The InChIKey is STTUSEISTNRQBI-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-5-8-13-23-17-21(4)18-24(28(23)32)20-30-31-26(16-9-6-2)25(29(33)34-7-3)19-27(31)22-14-11-10-12-15-22/h10-12,14-15,17-20,32H,5-9,13,16H2,1-4H3/b30-20+.
What are the key properties of ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate?
ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 142013889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).