2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

C29H26N2O3 — CID 10321522

IUPAC2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3ccccc3)cn1)=C2
InChIInChI=1S/C29H26N2O3/c32-28(33)20-34-27-13-7-12-24-16-21(14-15-26(24)27)18-31-19-25(17-30-31)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,16-17,19,29H,14-15,18,20H2,(H,32,33)
InChIKeyJJCAKGUDOJOESH-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.56
Rot. Bonds8

About 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 10321522) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID10321522
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3ccccc3)cn1)=C2
InChIInChI=1S/C29H26N2O3/c32-28(33)20-34-27-13-7-12-24-16-21(14-15-26(24)27)18-31-19-25(17-30-31)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,16-17,19,29H,14-15,18,20H2,(H,32,33)
InChIKeyJJCAKGUDOJOESH-UHFFFAOYSA-N
XLogP5.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
CID 23017362
3-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid
CID 44520992
Acetic acid, [3-[2-(3,4-diphenyl-1H-pyrazol-1-yl)ethyl]phenoxy]-
CID 10000925
[3-[2-(4,5-diphenyl-1H-pyrazole-1-yl)ethyl]phenoxy]acetic acid
CID 10475983
[6-(4-Benzhydryl-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydro-naphthalen-1-yloxy]-acetic acid
CID 9955518
{5-[2-(4-Benzhydryl-pyrazol-1-yl)-ethyl]-5,6,7,8-tetrahydro-naphthalen-1-yloxy}-acetic acid
CID 15236833
{6-[4-(Phenyl-pyridin-3-yl-methyl)-pyrazol-1-ylmethyl]-5,6,7,8-tetrahydro-naphthalen-1-yloxy}-acetic acid
CID 44267642
sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate
CID 46225715
2-[3-[2-(3,4,5-Triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid
CID 10050578

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 10321522) is 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3ccccc3)cn1)=C2.
What is the InChIKey of 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is JJCAKGUDOJOESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c32-28(33)20-34-27-13-7-12-24-16-21(14-15-26(24)27)18-31-19-25(17-30-31)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,16-17,19,29H,14-15,18,20H2,(H,32,33).
What are the key properties of 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-benzhydrylpyrazol-1-yl)methyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 10321522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).