(4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid

C19H24F3NO3 — CID 143845523

IUPAC(4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid
SMILESC/C=C(OC)\C(=C/CCC(=O)O)c1ccc(C(F)(F)F)cc1CNCC
InChIInChI=1S/C19H24F3NO3/c1-4-17(26-3)16(7-6-8-18(24)25)15-10-9-14(19(20,21)22)11-13(15)12-23-5-2/h4,7,9-11,23H,5-6,8,12H2,1-3H3,(H,24,25)/b16-7-,17-4+
InChIKeyIOQAYGOQLLFPFY-IJRFMWHVSA-N
MW371.40 g/mol
LogP4.61
Rot. Bonds9

About (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid

(4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid (PubChem CID 143845523) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid.

Molecular Properties

Compound Name(4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid
PubChem CID143845523
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name(4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid
SMILESC/C=C(OC)\C(=C/CCC(=O)O)c1ccc(C(F)(F)F)cc1CNCC
InChIInChI=1S/C19H24F3NO3/c1-4-17(26-3)16(7-6-8-18(24)25)15-10-9-14(19(20,21)22)11-13(15)12-23-5-2/h4,7,9-11,23H,5-6,8,12H2,1-3H3,(H,24,25)/b16-7-,17-4+
InChIKeyIOQAYGOQLLFPFY-IJRFMWHVSA-N
XLogP4.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine
CID 143845420
ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate
CID 143845455
2-(ethylaminomethyl)-5-(trifluoromethyl)phenol
CID 82549994
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
2-[2-(methoxymethyl)-5-(trifluoromethyl)phenyl]acetic acid
CID 91883910
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
CID 67212291
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
(2S)-3-methoxy-2-methyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829185
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid?
The IUPAC name of (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid (CID 143845523) is (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid.
What is the SMILES notation for (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid?
The canonical SMILES for (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid is C/C=C(OC)\C(=C/CCC(=O)O)c1ccc(C(F)(F)F)cc1CNCC.
What is the InChIKey of (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid?
The InChIKey is IOQAYGOQLLFPFY-IJRFMWHVSA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-4-17(26-3)16(7-6-8-18(24)25)15-10-9-14(19(20,21)22)11-13(15)12-23-5-2/h4,7,9-11,23H,5-6,8,12H2,1-3H3,(H,24,25)/b16-7-,17-4+.
What are the key properties of (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid?
(4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid has a molecular weight of 371.40 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid is sourced from PubChem (CID 143845523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).