2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid

C21H22F3NO4 — CID 87727879

IUPAC2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
SMILESCCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OC(CC)C(=O)O)cc1
InChIInChI=1S/C21H22F3NO4/c1-3-18(15-7-11-17(12-8-15)29-19(4-2)20(26)27)25-28-13-14-5-9-16(10-6-14)21(22,23)24/h5-12,19H,3-4,13H2,1-2H3,(H,26,27)
InChIKeyITVFAXNNNZNBPM-UHFFFAOYSA-N
MW409.40 g/mol
LogP5.28
Rot. Bonds9

About 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid

2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid (PubChem CID 87727879) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
PubChem CID87727879
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
SMILESCCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OC(CC)C(=O)O)cc1
InChIInChI=1S/C21H22F3NO4/c1-3-18(15-7-11-17(12-8-15)29-19(4-2)20(26)27)25-28-13-14-5-9-16(10-6-14)21(22,23)24/h5-12,19H,3-4,13H2,1-2H3,(H,26,27)
InChIKeyITVFAXNNNZNBPM-UHFFFAOYSA-N
XLogP5.28
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
CID 173144383
2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718253
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718134
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414079
2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid
CID 173144476
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
2,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-3-imine
CID 145436363
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine
CID 59021079
8-[2-[4-[(Z)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72945008
8-[2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90020741

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid (CID 87727879) is 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid is CCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OC(CC)C(=O)O)cc1.
What is the InChIKey of 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid?
The InChIKey is ITVFAXNNNZNBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-3-18(15-7-11-17(12-8-15)29-19(4-2)20(26)27)25-28-13-14-5-9-16(10-6-14)21(22,23)24/h5-12,19H,3-4,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid?
2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid has a molecular weight of 409.40 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 87727879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).