3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

C27H22ClFN2O4 — CID 10345568

IUPAC3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)c1
InChIInChI=1S/C27H22ClFN2O4/c1-16-3-9-25(31(16)23-12-19(27(33)34)11-22(14-23)30-17(2)32)24-13-20(28)6-10-26(24)35-15-18-4-7-21(29)8-5-18/h3-14H,15H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyDRGLQEMUQLOGMT-UHFFFAOYSA-N
MW492.93 g/mol
LogP6.48
Rot. Bonds7

About 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 10345568) has the molecular formula C27H22ClFN2O4 and a molecular weight of 492.93 g/mol. Its IUPAC name is 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID10345568
Molecular FormulaC27H22ClFN2O4
Molecular Weight492.93 g/mol
Exact Mass492.13
IUPAC Name3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)c1
InChIInChI=1S/C27H22ClFN2O4/c1-16-3-9-25(31(16)23-12-19(27(33)34)11-22(14-23)30-17(2)32)24-13-20(28)6-10-26(24)35-15-18-4-7-21(29)8-5-18/h3-14H,15H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyDRGLQEMUQLOGMT-UHFFFAOYSA-N
XLogP6.48
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.93
LogP ≤ 56.48
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-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 10345568) is 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)c1.
What is the InChIKey of 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is DRGLQEMUQLOGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2O4/c1-16-3-9-25(31(16)23-12-19(27(33)34)11-22(14-23)30-17(2)32)24-13-20(28)6-10-26(24)35-15-18-4-7-21(29)8-5-18/h3-14H,15H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 492.93 g/mol, XLogP of 6.48, 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-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 10345568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).