ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate

C29H36N2O3 — CID 142013810

IUPACethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate
SMILESCCCCc1cc(/C=N/n2c(C)cc(C(=O)OCC)c2-c2ccccc2)c(O)c(CCCC)c1
InChIInChI=1S/C29H36N2O3/c1-5-8-13-22-18-24(14-9-6-2)28(32)25(19-22)20-30-31-21(4)17-26(29(33)34-7-3)27(31)23-15-11-10-12-16-23/h10-12,15-20,32H,5-9,13-14H2,1-4H3/b30-20+
InChIKeyHCXWYUQJWWUYKH-TWKHWXDSSA-N
MW460.62 g/mol
LogP6.91
Rot. Bonds11

About ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate

ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate (PubChem CID 142013810) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate
PubChem CID142013810
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Nameethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate
SMILESCCCCc1cc(/C=N/n2c(C)cc(C(=O)OCC)c2-c2ccccc2)c(O)c(CCCC)c1
InChIInChI=1S/C29H36N2O3/c1-5-8-13-22-18-24(14-9-6-2)28(32)25(19-22)20-30-31-21(4)17-26(29(33)34-7-3)27(31)23-15-11-10-12-16-23/h10-12,15-20,32H,5-9,13-14H2,1-4H3/b30-20+
InChIKeyHCXWYUQJWWUYKH-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 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate
CID 142013889
ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate
CID 136657562
cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate
CID 162242811
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
ethyl 2,5-dibutylbenzoate
CID 166059942
diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
CID 11036889
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol
CID 142095305
(3,5-dibutyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 23109188
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439
ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate
CID 4680387

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate (CID 142013810) is ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate is CCCCc1cc(/C=N/n2c(C)cc(C(=O)OCC)c2-c2ccccc2)c(O)c(CCCC)c1.
What is the InChIKey of ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate?
The InChIKey is HCXWYUQJWWUYKH-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-5-8-13-22-18-24(14-9-6-2)28(32)25(19-22)20-30-31-21(4)17-26(29(33)34-7-3)27(31)23-15-11-10-12-16-23/h10-12,15-20,32H,5-9,13-14H2,1-4H3/b30-20+.
What are the key properties of ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate?
ethyl 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-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 1-[(E)-(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 142013810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).