4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid

C26H26N2O3 — CID 23017362

IUPAC4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C26H26N2O3/c29-26(30)8-3-7-23-12-10-21(19-28-15-4-14-27-28)18-25(23)31-16-13-20-9-11-22-5-1-2-6-24(22)17-20/h1-2,4-6,9-12,14-15,17-18H,3,7-8,13,16,19H2,(H,29,30)
InChIKeyONAGVLNKMZQLAH-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.11
Rot. Bonds10

About 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid

4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid (PubChem CID 23017362) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
PubChem CID23017362
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C26H26N2O3/c29-26(30)8-3-7-23-12-10-21(19-28-15-4-14-27-28)18-25(23)31-16-13-20-9-11-22-5-1-2-6-24(22)17-20/h1-2,4-6,9-12,14-15,17-18H,3,7-8,13,16,19H2,(H,29,30)
InChIKeyONAGVLNKMZQLAH-UHFFFAOYSA-N
XLogP5.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 10157813
2-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenoxy]acetic acid
CID 10272453
Acrylic acid derivative, 4
CID 10294290
2-[[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]methoxy]acetic acid
CID 23017109
3-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid
CID 44520992
3-(4-((1H-pyrazol-1-yl)methyl)-2-(2-(naphthalen-2-yl)ethoxy)phenyl)-N-(phenylsulfonyl)propanamide
CID 23017347
[6-(4-Benzhydryl-pyrazol-1-ylmethyl)-7,8-dihydro-naphthalen-1-yloxy]-acetic acid
CID 10321522
N-(4-((1H-pyrazol-1-yl)methyl)-2-(2-(naphthalen-2-yl)ethoxy)phenethylsulfonyl)benzamide
CID 23017213
3-(4-((1H-pyrazol-1-yl)methyl)-2-(2-(naphthalen-2-yl)ethoxy)phenyl)-N-(methylsulfonyl)propanamide
CID 23017476
3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
2-[2-[[3-[3-(2-Amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
CID 121379599
(2E)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)benzylidene]tetralin-1-one
CID 9551496

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
The IUPAC name of 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid (CID 23017362) is 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid is O=C(O)CCCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.
What is the InChIKey of 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
The InChIKey is ONAGVLNKMZQLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-26(30)8-3-7-23-12-10-21(19-28-15-4-14-27-28)18-25(23)31-16-13-20-9-11-22-5-1-2-6-24(22)17-20/h1-2,4-6,9-12,14-15,17-18H,3,7-8,13,16,19H2,(H,29,30).
What are the key properties of 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid has a molecular weight of 414.51 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid is sourced from PubChem (CID 23017362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).