benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate

C23H17N3O5 — CID 57032950

IUPACbenzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc(-c2ccc(O)cc2)n(-c2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O5/c27-19-10-8-17(9-11-19)21-13-18(23(28)31-15-16-5-2-1-3-6-16)14-25(21)22-20(26(29)30)7-4-12-24-22/h1-14,27H,15H2
InChIKeyMGQQMNYNUBPPTQ-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.51
Rot. Bonds6

About benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate

benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate (PubChem CID 57032950) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate
PubChem CID57032950
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Namebenzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc(-c2ccc(O)cc2)n(-c2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O5/c27-19-10-8-17(9-11-19)21-13-18(23(28)31-15-16-5-2-1-3-6-16)14-25(21)22-20(26(29)30)7-4-12-24-22/h1-14,27H,15H2
InChIKeyMGQQMNYNUBPPTQ-UHFFFAOYSA-N
XLogP4.51
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-nitropyridine-2-carboxylate
CID 19034701
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
3-nitro-N-phenylmethoxypyridin-2-amine
CID 9108958
benzyl benzoate
CID 2345
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
ethyl 6-oxo-1-(3-phenylmethoxy-2-pyridinyl)pyridine-3-carboxylate
CID 162402866

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate?
The IUPAC name of benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate (CID 57032950) is benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate.
What is the SMILES notation for benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate?
The canonical SMILES for benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate is O=C(OCc1ccccc1)c1cc(-c2ccc(O)cc2)n(-c2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate?
The InChIKey is MGQQMNYNUBPPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-19-10-8-17(9-11-19)21-13-18(23(28)31-15-16-5-2-1-3-6-16)14-25(21)22-20(26(29)30)7-4-12-24-22/h1-14,27H,15H2.
What are the key properties of benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate?
benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate is sourced from PubChem (CID 57032950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).