5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C21H18F3NO3 — CID 91431366

IUPAC5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCN1CCOc2cc(C(=CC=CC(=O)O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C21H18F3NO3/c1-25-11-12-28-19-13-15(7-10-18(19)25)17(3-2-4-20(26)27)14-5-8-16(9-6-14)21(22,23)24/h2-10,13H,11-12H2,1H3,(H,26,27)
InChIKeyWPAKNRZCUQSDBF-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.61
Rot. Bonds4

About 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 91431366) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID91431366
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCN1CCOc2cc(C(=CC=CC(=O)O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C21H18F3NO3/c1-25-11-12-28-19-13-15(7-10-18(19)25)17(3-2-4-20(26)27)14-5-8-16(9-6-14)21(22,23)24/h2-10,13H,11-12H2,1H3,(H,26,27)
InChIKeyWPAKNRZCUQSDBF-UHFFFAOYSA-N
XLogP4.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87612008
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
(2E,4E)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600132
(2E,4Z)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600131
5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90829348
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476
5-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91357045
5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91178919
5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91222081
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598766
5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91066712

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 91431366) is 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is CN1CCOc2cc(C(=CC=CC(=O)O)c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is WPAKNRZCUQSDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-25-11-12-28-19-13-15(7-10-18(19)25)17(3-2-4-20(26)27)14-5-8-16(9-6-14)21(22,23)24/h2-10,13H,11-12H2,1H3,(H,26,27).
What are the key properties of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 389.37 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 91431366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).