2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C20H19F3N2O5 — CID 21209460

IUPAC2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C20H19F3N2O5/c1-2-29-17-9-14(6-7-16(17)30-12-19(27)28)11-24-25-18(26)10-13-4-3-5-15(8-13)20(21,22)23/h3-9,11H,2,10,12H2,1H3,(H,25,26)(H,27,28)/b24-11+
InChIKeyKCHKXRXIACPJGR-BHGWPJFGSA-N
MW424.38 g/mol
LogP3.26
Rot. Bonds9

About 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 21209460) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID21209460
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C20H19F3N2O5/c1-2-29-17-9-14(6-7-16(17)30-12-19(27)28)11-24-25-18(26)10-13-4-3-5-15(8-13)20(21,22)23/h3-9,11H,2,10,12H2,1H3,(H,25,26)(H,27,28)/b24-11+
InChIKeyKCHKXRXIACPJGR-BHGWPJFGSA-N
XLogP3.26
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 21229354
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 21209432
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3499403
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylacetamide
CID 3983717
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 132913572
N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 126019401
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 5498937
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 6269141
2-[2-ethoxy-4-[(E)-ethoxyiminomethyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24542208
N-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 4008374

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 21209460) is 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is KCHKXRXIACPJGR-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-2-29-17-9-14(6-7-16(17)30-12-19(27)28)11-24-25-18(26)10-13-4-3-5-15(8-13)20(21,22)23/h3-9,11H,2,10,12H2,1H3,(H,25,26)(H,27,28)/b24-11+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 424.38 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 21209460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).