2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol

C28H28N2O5 — CID 135651972

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol
SMILESCCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1OCc1cccc(OC)c1
InChIInChI=1S/C28H28N2O5/c1-4-19-13-22(23(31)15-25(19)35-16-18-6-5-7-21(12-18)32-3)28-27(17(2)29-30-28)20-8-9-24-26(14-20)34-11-10-33-24/h5-9,12-15,31H,4,10-11,16H2,1-3H3,(H,29,30)
InChIKeyADXRLAUDSSEARE-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.68
Rot. Bonds7

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol (PubChem CID 135651972) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol
PubChem CID135651972
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol
SMILESCCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1OCc1cccc(OC)c1
InChIInChI=1S/C28H28N2O5/c1-4-19-13-22(23(31)15-25(19)35-16-18-6-5-7-21(12-18)32-3)28-27(17(2)29-30-28)20-8-9-24-26(14-20)34-11-10-33-24/h5-9,12-15,31H,4,10-11,16H2,1-3H3,(H,29,30)
InChIKeyADXRLAUDSSEARE-UHFFFAOYSA-N
XLogP5.68
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
CID 984001
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol
CID 143852727
3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
CID 71161145
3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
CID 58913658
2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
CID 4184413
4-ethyl-2-[5-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol
CID 135703825
2-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-phenylmethoxyphenol
CID 2022938
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]phenyl]ethanone
CID 58913575
4-ethyl-5-methoxy-2-[5-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrazol-3-yl]phenol
CID 854960
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile
CID 135202650
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 46949198
5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
CID 23539254

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol (CID 135651972) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol is CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1OCc1cccc(OC)c1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol?
The InChIKey is ADXRLAUDSSEARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-4-19-13-22(23(31)15-25(19)35-16-18-6-5-7-21(12-18)32-3)28-27(17(2)29-30-28)20-8-9-24-26(14-20)34-11-10-33-24/h5-9,12-15,31H,4,10-11,16H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol has a molecular weight of 472.54 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol is sourced from PubChem (CID 135651972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).