4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid

C18H14F3NO3 — CID 170268732

IUPAC4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid
SMILESC=NO/C(=C\Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14F3NO3/c1-22-25-16(13-6-8-14(9-7-13)17(23)24)10-5-12-3-2-4-15(11-12)18(19,20)21/h2-4,6-11H,1,5H2,(H,23,24)/b16-10-
InChIKeyCATAIRBMHADSMJ-YBEGLDIGSA-N
MW349.31 g/mol
LogP4.62
Rot. Bonds6

About 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid

4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid (PubChem CID 170268732) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid
PubChem CID170268732
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid
SMILESC=NO/C(=C\Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14F3NO3/c1-22-25-16(13-6-8-14(9-7-13)17(23)24)10-5-12-3-2-4-15(11-12)18(19,20)21/h2-4,6-11H,1,5H2,(H,23,24)/b16-10-
InChIKeyCATAIRBMHADSMJ-YBEGLDIGSA-N
XLogP4.62
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

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3-[3-(trifluoromethyl)phenyl]prop-1-en-1-ol
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3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
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(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
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(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23345818
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CID 167682714

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid (CID 170268732) is 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid is C=NO/C(=C\Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid?
The InChIKey is CATAIRBMHADSMJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-22-25-16(13-6-8-14(9-7-13)17(23)24)10-5-12-3-2-4-15(11-12)18(19,20)21/h2-4,6-11H,1,5H2,(H,23,24)/b16-10-.
What are the key properties of 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid?
4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid has a molecular weight of 349.31 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-(methylideneamino)oxy-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 170268732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).