3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid

C22H24F3NO4 — CID 90910067

IUPAC3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(=NOCc1cccc(C(F)(F)F)c1)c1cccc(CC(OC(C)C)C(=O)O)c1
InChIInChI=1S/C22H24F3NO4/c1-14(2)30-20(21(27)28)12-16-6-4-8-18(10-16)15(3)26-29-13-17-7-5-9-19(11-17)22(23,24)25/h4-11,14,20H,12-13H2,1-3H3,(H,27,28)
InChIKeyCKASSLSLQCSCEF-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.07
Rot. Bonds9

About 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 90910067) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID90910067
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(=NOCc1cccc(C(F)(F)F)c1)c1cccc(CC(OC(C)C)C(=O)O)c1
InChIInChI=1S/C22H24F3NO4/c1-14(2)30-20(21(27)28)12-16-6-4-8-18(10-16)15(3)26-29-13-17-7-5-9-19(11-17)22(23,24)25/h4-11,14,20H,12-13H2,1-3H3,(H,27,28)
InChIKeyCKASSLSLQCSCEF-UHFFFAOYSA-N
XLogP5.07
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.07
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

(2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CID 22899348
(2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CID 99719160
(S)-3-(3-((E)-1-(4-Chlorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 16038358
(S)-3-(3-((E)-1-Benzyloxyiminoethyl)phenyl)-2-ethoxypropanoic Acid
CID 25114869
(S)-3-(3-((E)-1-(4-Bromobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25114871
(S)-3-(3-((E)-1-(4-Iodobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25114873
(S)-3-(3-((E)-1-(4-Trifluoromethylbenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoic Acid
CID 25115333
(S)-3-(3-((E)-1-(4-(tert-Butylbenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoic Acid
CID 25115556
(2S)-2-ethoxy-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propanoic acid
CID 25115790
(S)-2-Ethoxy-3-(3-(5-(4-chlorophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25116020
(S)-2-Ethoxy-3-(3-(5-(4-bromophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25116021
(S)-2-Ethoxy-3-(3-(5-(4-iodophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25116250

Frequently Asked Questions

What is the IUPAC name of 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 90910067) is 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid is CC(=NOCc1cccc(C(F)(F)F)c1)c1cccc(CC(OC(C)C)C(=O)O)c1.
What is the InChIKey of 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is CKASSLSLQCSCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-14(2)30-20(21(27)28)12-16-6-4-8-18(10-16)15(3)26-29-13-17-7-5-9-19(11-17)22(23,24)25/h4-11,14,20H,12-13H2,1-3H3,(H,27,28).
What are the key properties of 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 423.43 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 90910067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).