3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione

C43H36Br2FNO6 — CID 159829470

IUPAC3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Br)ccc1OCc1ccccc1.Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)ccc1F
InChIInChI=1S/C25H19BrFNO3.C18H17BrO3/c1-16-7-11-22(28(16)23-13-18(25(29)30)8-10-21(23)27)20-14-19(26)9-12-24(20)31-15-17-5-3-2-4-6-17;1-13(20)7-9-17(21)16-11-15(19)8-10-18(16)22-12-14-5-3-2-4-6-14/h2-14H,15H2,1H3,(H,29,30);2-6,8,10-11H,7,9,12H2,1H3
InChIKeyNNGUHNHRKNRNHJ-UHFFFAOYSA-N
MW841.57 g/mol
LogP11.21
Rot. Bonds13

About 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione

3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione (PubChem CID 159829470) has the molecular formula C43H36Br2FNO6 and a molecular weight of 841.57 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione
PubChem CID159829470
Molecular FormulaC43H36Br2FNO6
Molecular Weight841.57 g/mol
Exact Mass839.09
IUPAC Name3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Br)ccc1OCc1ccccc1.Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)ccc1F
InChIInChI=1S/C25H19BrFNO3.C18H17BrO3/c1-16-7-11-22(28(16)23-13-18(25(29)30)8-10-21(23)27)20-14-19(26)9-12-24(20)31-15-17-5-3-2-4-6-17;1-13(20)7-9-17(21)16-11-15(19)8-10-18(16)22-12-14-5-3-2-4-6-14/h2-14H,15H2,1H3,(H,29,30);2-6,8,10-11H,7,9,12H2,1H3
InChIKeyNNGUHNHRKNRNHJ-UHFFFAOYSA-N
XLogP11.21
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.57
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione
CID 157055627
3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione
CID 158836241
methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate
CID 58838316
3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane
CID 142834988
3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159289569
1-(5-bromo-2-phenylmethoxyphenyl)-2-(3-fluorophenyl)ethanone
CID 157394263
3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 58854435
2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione
CID 157067353
3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 11224723
ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854445
ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 142835437

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione?
The IUPAC name of 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione (CID 159829470) is 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione.
What is the SMILES notation for 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione?
The canonical SMILES for 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione is CC(=O)CCC(=O)c1cc(Br)ccc1OCc1ccccc1.Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione?
The InChIKey is NNGUHNHRKNRNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrFNO3.C18H17BrO3/c1-16-7-11-22(28(16)23-13-18(25(29)30)8-10-21(23)27)20-14-19(26)9-12-24(20)31-15-17-5-3-2-4-6-17;1-13(20)7-9-17(21)16-11-15(19)8-10-18(16)22-12-14-5-3-2-4-6-14/h2-14H,15H2,1H3,(H,29,30);2-6,8,10-11H,7,9,12H2,1H3.
What are the key properties of 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione?
3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione has a molecular weight of 841.57 g/mol, XLogP of 11.21, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione is sourced from PubChem (CID 159829470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).