2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol

C22H24N2O4 — CID 135656411

IUPAC2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol
SMILESCCOc1ccccc1Oc1cn[nH]c1-c1ccc(OCC=C(C)C)cc1O
InChIInChI=1S/C22H24N2O4/c1-4-26-19-7-5-6-8-20(19)28-21-14-23-24-22(21)17-10-9-16(13-18(17)25)27-12-11-15(2)3/h5-11,13-14,25H,4,12H2,1-3H3,(H,23,24)
InChIKeyLMSKISNRTILJQX-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.32
Rot. Bonds8

About 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol

2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol (PubChem CID 135656411) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol
PubChem CID135656411
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol
SMILESCCOc1ccccc1Oc1cn[nH]c1-c1ccc(OCC=C(C)C)cc1O
InChIInChI=1S/C22H24N2O4/c1-4-26-19-7-5-6-8-20(19)28-21-14-23-24-22(21)17-10-9-16(13-18(17)25)27-12-11-15(2)3/h5-11,13-14,25H,4,12H2,1-3H3,(H,23,24)
InChIKeyLMSKISNRTILJQX-UHFFFAOYSA-N
XLogP5.32
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 984170
CID 984170
CID 91973276
CID 91973276
CID 91973278
CID 91973278
CID 947289
CID 947289
CID 666539
CID 666539
CID 141435682
CID 141435682
CID 141435695
CID 141435695
CID 941065
CID 941065
CID 2001082
CID 2001082
CID 659188
CID 659188
CID 945537
CID 945537
CID 764775
CID 764775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol?
The IUPAC name of 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol (CID 135656411) is 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol.
What is the SMILES notation for 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol?
The canonical SMILES for 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol is CCOc1ccccc1Oc1cn[nH]c1-c1ccc(OCC=C(C)C)cc1O.
What is the InChIKey of 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol?
The InChIKey is LMSKISNRTILJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-26-19-7-5-6-8-20(19)28-21-14-23-24-22(21)17-10-9-16(13-18(17)25)27-12-11-15(2)3/h5-11,13-14,25H,4,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol?
2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol has a molecular weight of 380.44 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(3-methylbut-2-enoxy)phenol is sourced from PubChem (CID 135656411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).