2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid

C28H28N2O3 — CID 21221381

IUPAC2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CCCCn1cc(C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H28N2O3/c31-27(32)21-33-26-17-8-7-11-22(26)12-9-10-18-30-20-25(19-29-30)28(23-13-3-1-4-14-23)24-15-5-2-6-16-24/h1-8,11,13-17,19-20,28H,9-10,12,18,21H2,(H,31,32)
InChIKeyFWNSIKQRBKZJRT-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.55
Rot. Bonds11

About 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid

2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid (PubChem CID 21221381) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid
PubChem CID21221381
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CCCCn1cc(C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H28N2O3/c31-27(32)21-33-26-17-8-7-11-22(26)12-9-10-18-30-20-25(19-29-30)28(23-13-3-1-4-14-23)24-15-5-2-6-16-24/h1-8,11,13-17,19-20,28H,9-10,12,18,21H2,(H,31,32)
InChIKeyFWNSIKQRBKZJRT-UHFFFAOYSA-N
XLogP5.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-dodecylphenoxy)acetic acid
CID 572415
2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 15236835
2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid
CID 68981794
2-[2-(fluoromethyl)phenoxy]acetic acid
CID 70537240
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67699755
2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid
CID 142228600
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[2-(2-aminopropyl)phenoxy]acetic acid
CID 170890895
2-[2-(hydrazinylmethyl)phenoxy]acetic acid
CID 130403139
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(2-methylphenoxy)acetamide
CID 19331958
2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68538841

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid (CID 21221381) is 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid is O=C(O)COc1ccccc1CCCCn1cc(C(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid?
The InChIKey is FWNSIKQRBKZJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c31-27(32)21-33-26-17-8-7-11-22(26)12-9-10-18-30-20-25(19-29-30)28(23-13-3-1-4-14-23)24-15-5-2-6-16-24/h1-8,11,13-17,19-20,28H,9-10,12,18,21H2,(H,31,32).
What are the key properties of 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid?
2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid has a molecular weight of 440.54 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid is sourced from PubChem (CID 21221381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).