N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide

C28H29N5O5 — CID 135653587

IUPACN-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide
SMILESCCOc1ccccc1Oc1c(-c2ccc(OCC(=O)Nc3cccc(/C(C)=N/N)c3)cc2O)n[nH]c1C
InChIInChI=1S/C28H29N5O5/c1-4-36-24-10-5-6-11-25(24)38-28-18(3)32-33-27(28)22-13-12-21(15-23(22)34)37-16-26(35)30-20-9-7-8-19(14-20)17(2)31-29/h5-15,34H,4,16,29H2,1-3H3,(H,30,35)(H,32,33)/b31-17+
InChIKeyTWOLHTKQBJMFQV-KBVAKVRCSA-N
MW515.57 g/mol
LogP4.98
Rot. Bonds10

About N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide

N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide (PubChem CID 135653587) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide.

Molecular Properties

Compound NameN-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide
PubChem CID135653587
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC NameN-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide
SMILESCCOc1ccccc1Oc1c(-c2ccc(OCC(=O)Nc3cccc(/C(C)=N/N)c3)cc2O)n[nH]c1C
InChIInChI=1S/C28H29N5O5/c1-4-36-24-10-5-6-11-25(24)38-28-18(3)32-33-27(28)22-13-12-21(15-23(22)34)37-16-26(35)30-20-9-7-8-19(14-20)17(2)31-29/h5-15,34H,4,16,29H2,1-3H3,(H,30,35)(H,32,33)/b31-17+
InChIKeyTWOLHTKQBJMFQV-KBVAKVRCSA-N
XLogP4.98
TPSA144.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-hydroxy-4-[4-(2-methoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]phenoxy]acetohydrazide
CID 1394611
methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
CID 2020812
2-(2-ethoxyphenoxy)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 55577983
methyl 4-[[3-(2-hydroxy-4-phenylmethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
CID 135651536
3-acetamido-N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]benzamide
CID 108541135
[3-[[3-[[2-(2-ethoxyphenoxy)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927830
[2-(3-acetylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607199
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7903034
2-(3-ethoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 112977809
3-[(2-phenoxyacetyl)amino]benzamide
CID 910367
N-(4-acetamidophenyl)-2-(3-ethoxyphenoxy)acetamide
CID 112977823
2-(3-acetamidophenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9354192

Frequently Asked Questions

What is the IUPAC name of N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide?
The IUPAC name of N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide (CID 135653587) is N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide.
What is the SMILES notation for N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide?
The canonical SMILES for N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide is CCOc1ccccc1Oc1c(-c2ccc(OCC(=O)Nc3cccc(/C(C)=N/N)c3)cc2O)n[nH]c1C.
What is the InChIKey of N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide?
The InChIKey is TWOLHTKQBJMFQV-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-4-36-24-10-5-6-11-25(24)38-28-18(3)32-33-27(28)22-13-12-21(15-23(22)34)37-16-26(35)30-20-9-7-8-19(14-20)17(2)31-29/h5-15,34H,4,16,29H2,1-3H3,(H,30,35)(H,32,33)/b31-17+.
What are the key properties of N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide?
N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide has a molecular weight of 515.57 g/mol, XLogP of 4.98, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide is sourced from PubChem (CID 135653587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).