ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate

C31H27NO2 — CID 71506551

IUPACethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=C/c2c3ccccc3cc3ccccc23)n(Cc2ccccc2)c1C
InChIInChI=1S/C31H27NO2/c1-3-34-31(33)30-20-26(32(22(30)2)21-23-11-5-4-6-12-23)17-18-29-27-15-9-7-13-24(27)19-25-14-8-10-16-28(25)29/h4-20H,3,21H2,1-2H3/b18-17+
InChIKeyXHVVWYWPHVOUND-ISLYRVAYSA-N
MW445.56 g/mol
LogP7.50
Rot. Bonds6

About ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate

ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate (PubChem CID 71506551) has the molecular formula C31H27NO2 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate
PubChem CID71506551
Molecular FormulaC31H27NO2
Molecular Weight445.56 g/mol
Exact Mass445.20
IUPAC Nameethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=C/c2c3ccccc3cc3ccccc23)n(Cc2ccccc2)c1C
InChIInChI=1S/C31H27NO2/c1-3-34-31(33)30-20-26(32(22(30)2)21-23-11-5-4-6-12-23)17-18-29-27-15-9-7-13-24(27)19-25-14-8-10-16-28(25)29/h4-20H,3,21H2,1-2H3/b18-17+
InChIKeyXHVVWYWPHVOUND-ISLYRVAYSA-N
XLogP7.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 71506352
CID 71506352
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 139687280
ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
CID 88945946
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 11198830
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate
CID 57229550
ethyl 1-benzyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490706
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate (CID 71506551) is ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(/C=C/c2c3ccccc3cc3ccccc23)n(Cc2ccccc2)c1C.
What is the InChIKey of ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate?
The InChIKey is XHVVWYWPHVOUND-ISLYRVAYSA-N. The full InChI is InChI=1S/C31H27NO2/c1-3-34-31(33)30-20-26(32(22(30)2)21-23-11-5-4-6-12-23)17-18-29-27-15-9-7-13-24(27)19-25-14-8-10-16-28(25)29/h4-20H,3,21H2,1-2H3/b18-17+.
What are the key properties of ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate?
ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 71506551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).