2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C30H30N2O3 — CID 15236833

IUPAC2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2CCn1cc(C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C30H30N2O3/c33-29(34)21-35-28-16-8-14-26-22(13-7-15-27(26)28)17-18-32-20-25(19-31-32)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,8-12,14,16,19-20,22,30H,7,13,15,17-18,21H2,(H,33,34)
InChIKeyTUIWEMPPYBITOW-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.04
Rot. Bonds9

About 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 15236833) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID15236833
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2CCn1cc(C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C30H30N2O3/c33-29(34)21-35-28-16-8-14-26-22(13-7-15-27(26)28)17-18-32-20-25(19-31-32)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,8-12,14,16,19-20,22,30H,7,13,15,17-18,21H2,(H,33,34)
InChIKeyTUIWEMPPYBITOW-UHFFFAOYSA-N
XLogP6.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid with MolForge

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Related Compounds

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CID 10000925
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CID 10321522
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CID 10475983
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CID 9955518
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CID 44267642
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CID 46225715
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CID 10050578
CID 10050578

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 15236833) is 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2CCn1cc(C(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is TUIWEMPPYBITOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c33-29(34)21-35-28-16-8-14-26-22(13-7-15-27(26)28)17-18-32-20-25(19-31-32)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,8-12,14,16,19-20,22,30H,7,13,15,17-18,21H2,(H,33,34).
What are the key properties of 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 466.58 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-benzhydrylpyrazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 15236833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).