5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid

C26H20ClF2NO3 — CID 10322359

IUPAC5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C26H20ClF2NO3/c1-15-3-8-20(13-21(15)26(31)32)30-16(2)4-9-24(30)22-11-18(27)6-10-25(22)33-14-17-5-7-19(28)12-23(17)29/h3-13H,14H2,1-2H3,(H,31,32)
InChIKeyQFIKTTSVUQZPAH-UHFFFAOYSA-N
MW467.90 g/mol
LogP6.97
Rot. Bonds6

About 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid

5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid (PubChem CID 10322359) has the molecular formula C26H20ClF2NO3 and a molecular weight of 467.90 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
PubChem CID10322359
Molecular FormulaC26H20ClF2NO3
Molecular Weight467.90 g/mol
Exact Mass467.11
IUPAC Name5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C26H20ClF2NO3/c1-15-3-8-20(13-21(15)26(31)32)30-16(2)4-9-24(30)22-11-18(27)6-10-25(22)33-14-17-5-7-19(28)12-23(17)29/h3-13H,14H2,1-2H3,(H,31,32)
InChIKeyQFIKTTSVUQZPAH-UHFFFAOYSA-N
XLogP6.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid (CID 10322359) is 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid is Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2F)cc1C(=O)O.
What is the InChIKey of 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The InChIKey is QFIKTTSVUQZPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2NO3/c1-15-3-8-20(13-21(15)26(31)32)30-16(2)4-9-24(30)22-11-18(27)6-10-25(22)33-14-17-5-7-19(28)12-23(17)29/h3-13H,14H2,1-2H3,(H,31,32).
What are the key properties of 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid has a molecular weight of 467.90 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 10322359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).