2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid

C27H24F2N2O5 — CID 110077387

IUPAC2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
SMILESCCOc1ccccc1-c1cc(-c2cc(F)c(F)cc2OCC(=O)O)nn1Cc1ccccc1OC
InChIInChI=1S/C27H24F2N2O5/c1-3-35-25-11-7-5-9-18(25)23-14-22(30-31(23)15-17-8-4-6-10-24(17)34-2)19-12-20(28)21(29)13-26(19)36-16-27(32)33/h4-14H,3,15-16H2,1-2H3,(H,32,33)
InChIKeyHXNPTEVHWXAGKI-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.41
Rot. Bonds10

About 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid

2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid (PubChem CID 110077387) has the molecular formula C27H24F2N2O5 and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
PubChem CID110077387
Molecular FormulaC27H24F2N2O5
Molecular Weight494.49 g/mol
Exact Mass494.17
IUPAC Name2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
SMILESCCOc1ccccc1-c1cc(-c2cc(F)c(F)cc2OCC(=O)O)nn1Cc1ccccc1OC
InChIInChI=1S/C27H24F2N2O5/c1-3-35-25-11-7-5-9-18(25)23-14-22(30-31(23)15-17-8-4-6-10-24(17)34-2)19-12-20(28)21(29)13-26(19)36-16-27(32)33/h4-14H,3,15-16H2,1-2H3,(H,32,33)
InChIKeyHXNPTEVHWXAGKI-UHFFFAOYSA-N
XLogP5.41
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid (CID 110077387) is 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid is CCOc1ccccc1-c1cc(-c2cc(F)c(F)cc2OCC(=O)O)nn1Cc1ccccc1OC.
What is the InChIKey of 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
The InChIKey is HXNPTEVHWXAGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O5/c1-3-35-25-11-7-5-9-18(25)23-14-22(30-31(23)15-17-8-4-6-10-24(17)34-2)19-12-20(28)21(29)13-26(19)36-16-27(32)33/h4-14H,3,15-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid has a molecular weight of 494.49 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid is sourced from PubChem (CID 110077387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).