2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C17H13F3N2O5 — CID 45109462

IUPAC2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/NC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)27-14-7-3-12(4-8-14)16(25)22-21-9-11-1-5-13(6-2-11)26-10-15(23)24/h1-9H,10H2,(H,22,25)(H,23,24)/b21-9+
InChIKeyQVTFASLBKCHEEU-ZVBGSRNCSA-N
MW382.29 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 45109462) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID45109462
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/NC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)27-14-7-3-12(4-8-14)16(25)22-21-9-11-1-5-13(6-2-11)26-10-15(23)24/h1-9H,10H2,(H,22,25)(H,23,24)/b21-9+
InChIKeyQVTFASLBKCHEEU-ZVBGSRNCSA-N
XLogP2.81
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.81
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

2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057
2-(4-chlorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]acetamide
CID 4996194
2-[4-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4035546
N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-fluorobenzamide
CID 96885337
methyl 2-[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 94833156
2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5154612
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
2-[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 51061822
2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9466108
2-[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126327597
4-prop-2-enoxy-N-[[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 4926312
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-phenylbenzamide
CID 24819612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 45109462) is 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is QVTFASLBKCHEEU-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c18-17(19,20)27-14-7-3-12(4-8-14)16(25)22-21-9-11-1-5-13(6-2-11)26-10-15(23)24/h1-9H,10H2,(H,22,25)(H,23,24)/b21-9+.
What are the key properties of 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 382.29 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 45109462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).