propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate

C29H28N2O5 — CID 135651450

IUPACpropyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
SMILESC=Cc1ccc(COc2ccc(-c3n[nH]c(C)c3Oc3ccc(C(=O)OCCC)cc3)c(O)c2)cc1
InChIInChI=1S/C29H28N2O5/c1-4-16-34-29(33)22-10-12-23(13-11-22)36-28-19(3)30-31-27(28)25-15-14-24(17-26(25)32)35-18-21-8-6-20(5-2)7-9-21/h5-15,17,32H,2,4,16,18H2,1,3H3,(H,30,31)
InChIKeyKIFIWUJJVIEUIU-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.67
Rot. Bonds10

About propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate

propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate (PubChem CID 135651450) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
PubChem CID135651450
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namepropyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
SMILESC=Cc1ccc(COc2ccc(-c3n[nH]c(C)c3Oc3ccc(C(=O)OCCC)cc3)c(O)c2)cc1
InChIInChI=1S/C29H28N2O5/c1-4-16-34-29(33)22-10-12-23(13-11-22)36-28-19(3)30-31-27(28)25-15-14-24(17-26(25)32)35-18-21-8-6-20(5-2)7-9-21/h5-15,17,32H,2,4,16,18H2,1,3H3,(H,30,31)
InChIKeyKIFIWUJJVIEUIU-UHFFFAOYSA-N
XLogP6.67
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate with MolForge

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Related Compounds

methyl 4-[[3-(2-hydroxy-4-phenylmethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
CID 135651536
methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
CID 2020812
propyl 4-[(4-formylphenoxy)methyl]benzoate
CID 23411167
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
(4-ethenylphenyl)methyl 4-ethoxycarbonyloxybenzoate
CID 122625881
5-[(4-ethenylphenyl)methoxy]-2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]phenol
CID 135651504
(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate
CID 100914145
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
2-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-5-[(2-methylphenyl)methoxy]phenol
CID 135651652
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442
3-[(4-chlorophenyl)methoxy]-2-methyl-6-(5-methyl-4-phenoxy-1H-pyrazol-3-yl)phenol
CID 3639615

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate?
The IUPAC name of propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate (CID 135651450) is propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate.
What is the SMILES notation for propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate?
The canonical SMILES for propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate is C=Cc1ccc(COc2ccc(-c3n[nH]c(C)c3Oc3ccc(C(=O)OCCC)cc3)c(O)c2)cc1.
What is the InChIKey of propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate?
The InChIKey is KIFIWUJJVIEUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-16-34-29(33)22-10-12-23(13-11-22)36-28-19(3)30-31-27(28)25-15-14-24(17-26(25)32)35-18-21-8-6-20(5-2)7-9-21/h5-15,17,32H,2,4,16,18H2,1,3H3,(H,30,31).
What are the key properties of propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate?
propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate has a molecular weight of 484.55 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate is sourced from PubChem (CID 135651450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).