2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate

C50H42Br2N4O6 — CID 160978822

IUPAC2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)ccn1
InChIInChI=1S/C26H23BrN2O3.C24H19BrN2O3/c1-3-31-26(30)20-13-14-28-25(15-20)29-18(2)9-11-23(29)22-16-21(27)10-12-24(22)32-17-19-7-5-4-6-8-19;1-16-7-9-21(27(16)23-13-18(24(28)29)11-12-26-23)20-14-19(25)8-10-22(20)30-15-17-5-3-2-4-6-17/h4-16H,3,17H2,1-2H3;2-14H,15H2,1H3,(H,28,29)
InChIKeySZFWSOYLEKTNAZ-UHFFFAOYSA-N
MW954.72 g/mol
LogP12.25
Rot. Bonds13

About 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate

2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate (PubChem CID 160978822) has the molecular formula C50H42Br2N4O6 and a molecular weight of 954.72 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
PubChem CID160978822
Molecular FormulaC50H42Br2N4O6
Molecular Weight954.72 g/mol
Exact Mass952.15
IUPAC Name2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)ccn1
InChIInChI=1S/C26H23BrN2O3.C24H19BrN2O3/c1-3-31-26(30)20-13-14-28-25(15-20)29-18(2)9-11-23(29)22-16-21(27)10-12-24(22)32-17-19-7-5-4-6-8-19;1-16-7-9-21(27(16)23-13-18(24(28)29)11-12-26-23)20-14-19(25)8-10-22(20)30-15-17-5-3-2-4-6-17/h4-16H,3,17H2,1-2H3;2-14H,15H2,1H3,(H,28,29)
InChIKeySZFWSOYLEKTNAZ-UHFFFAOYSA-N
XLogP12.25
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.72
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate?
The IUPAC name of 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate (CID 160978822) is 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate?
The InChIKey is SZFWSOYLEKTNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O3.C24H19BrN2O3/c1-3-31-26(30)20-13-14-28-25(15-20)29-18(2)9-11-23(29)22-16-21(27)10-12-24(22)32-17-19-7-5-4-6-8-19;1-16-7-9-21(27(16)23-13-18(24(28)29)11-12-26-23)20-14-19(25)8-10-22(20)30-15-17-5-3-2-4-6-17/h4-16H,3,17H2,1-2H3;2-14H,15H2,1H3,(H,28,29).
What are the key properties of 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate?
2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate has a molecular weight of 954.72 g/mol, XLogP of 12.25, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 160978822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).