3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

C27H21BrF2N2O4 — CID 10007859

IUPAC3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C27H21BrF2N2O4/c1-15-3-7-25(32(15)22-10-18(27(34)35)9-21(13-22)31-16(2)33)23-11-19(28)5-8-26(23)36-14-17-4-6-20(29)12-24(17)30/h3-13H,14H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyYWMJHCFRFHOSCO-UHFFFAOYSA-N
MW555.38 g/mol
LogP6.73
Rot. Bonds7

About 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 10007859) has the molecular formula C27H21BrF2N2O4 and a molecular weight of 555.38 g/mol. Its IUPAC name is 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID10007859
Molecular FormulaC27H21BrF2N2O4
Molecular Weight555.38 g/mol
Exact Mass554.07
IUPAC Name3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C27H21BrF2N2O4/c1-15-3-7-25(32(15)22-10-18(27(34)35)9-21(13-22)31-16(2)33)23-11-19(28)5-8-26(23)36-14-17-4-6-20(29)12-24(17)30/h3-13H,14H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyYWMJHCFRFHOSCO-UHFFFAOYSA-N
XLogP6.73
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 10007859) is 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1.
What is the InChIKey of 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is YWMJHCFRFHOSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrF2N2O4/c1-15-3-7-25(32(15)22-10-18(27(34)35)9-21(13-22)31-16(2)33)23-11-19(28)5-8-26(23)36-14-17-4-6-20(29)12-24(17)30/h3-13H,14H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 555.38 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 10007859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).