ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate

C43H36N4O2 — CID 72655982

IUPACethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc3ccccc23)n(N=C(C)C(C)=Nn2c(-c3ccccc3)ccc2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C43H36N4O2/c1-4-49-43(48)38-29-41(37-26-16-24-32-17-14-15-25-36(32)37)47(42(38)35-22-12-7-13-23-35)45-31(3)30(2)44-46-39(33-18-8-5-9-19-33)27-28-40(46)34-20-10-6-11-21-34/h5-29H,4H2,1-3H3
InChIKeyKJKWTPBIQASVPH-UHFFFAOYSA-N
MW640.79 g/mol
LogP10.44
Rot. Bonds9

About ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate

ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate (PubChem CID 72655982) has the molecular formula C43H36N4O2 and a molecular weight of 640.79 g/mol. Its IUPAC name is ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate
PubChem CID72655982
Molecular FormulaC43H36N4O2
Molecular Weight640.79 g/mol
Exact Mass640.28
IUPAC Nameethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc3ccccc23)n(N=C(C)C(C)=Nn2c(-c3ccccc3)ccc2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C43H36N4O2/c1-4-49-43(48)38-29-41(37-26-16-24-32-17-14-15-25-36(32)37)47(42(38)35-22-12-7-13-23-35)45-31(3)30(2)44-46-39(33-18-8-5-9-19-33)27-28-40(46)34-20-10-6-11-21-34/h5-29H,4H2,1-3H3
InChIKeyKJKWTPBIQASVPH-UHFFFAOYSA-N
XLogP10.44
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2,5-dinaphthalen-1-ylpyrrol-1-yl)-3-methylbut-3-en-2-imine
CID 142013846
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate
CID 4680387
ethyl 1-acetyl-4-acetyloxy-5-phenylpyrrole-3-carboxylate
CID 11001565
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
ethyl 2-(4-naphthalen-1-ylphenoxy)carbonyloxybenzoate
CID 21467830
ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439
ethyl 1-naphthalen-1-yl-4-oxoquinolizine-3-carboxylate
CID 15632065
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 5-methyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
CID 18670784
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl chrysene-1-carboxylate
CID 86251232

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate (CID 72655982) is ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2cccc3ccccc23)n(N=C(C)C(C)=Nn2c(-c3ccccc3)ccc2-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate?
The InChIKey is KJKWTPBIQASVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N4O2/c1-4-49-43(48)38-29-41(37-26-16-24-32-17-14-15-25-36(32)37)47(42(38)35-22-12-7-13-23-35)45-31(3)30(2)44-46-39(33-18-8-5-9-19-33)27-28-40(46)34-20-10-6-11-21-34/h5-29H,4H2,1-3H3.
What are the key properties of ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate?
ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate has a molecular weight of 640.79 g/mol, XLogP of 10.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,5-diphenylpyrrol-1-yl)iminobutan-2-ylideneamino]-5-naphthalen-1-yl-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 72655982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).