2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol

C20H27F3NO7P — CID 140537098

IUPAC2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol
SMILESCCCCCCCOc1ccc(/C=C/C(N)(CO)C(O)(O)C23OP2(=O)O3)cc1C(F)(F)F
InChIInChI=1S/C20H27F3NO7P/c1-2-3-4-5-6-11-29-16-8-7-14(12-15(16)18(21,22)23)9-10-17(24,13-25)19(26,27)20-30-32(20,28)31-20/h7-10,12,25-27H,2-6,11,13,24H2,1H3/b10-9+
InChIKeyIZGNQNOVEUXXKC-MDZDMXLPSA-N
MW481.40 g/mol
LogP3.35
Rot. Bonds12

About 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol

2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol (PubChem CID 140537098) has the molecular formula C20H27F3NO7P and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol.

Molecular Properties

Compound Name2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol
PubChem CID140537098
Molecular FormulaC20H27F3NO7P
Molecular Weight481.40 g/mol
Exact Mass481.15
IUPAC Name2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol
SMILESCCCCCCCOc1ccc(/C=C/C(N)(CO)C(O)(O)C23OP2(=O)O3)cc1C(F)(F)F
InChIInChI=1S/C20H27F3NO7P/c1-2-3-4-5-6-11-29-16-8-7-14(12-15(16)18(21,22)23)9-10-17(24,13-25)19(26,27)20-30-32(20,28)31-20/h7-10,12,25-27H,2-6,11,13,24H2,1H3/b10-9+
InChIKeyIZGNQNOVEUXXKC-MDZDMXLPSA-N
XLogP3.35
TPSA138.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol
CID 143486195
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320609
4-ethenyl-1-propoxy-2-(trifluoromethyl)benzene
CID 118268755
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
CID 87598389
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride
CID 87598388
2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol
CID 77150659
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol?
The IUPAC name of 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol (CID 140537098) is 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol.
What is the SMILES notation for 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol?
The canonical SMILES for 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol is CCCCCCCOc1ccc(/C=C/C(N)(CO)C(O)(O)C23OP2(=O)O3)cc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol?
The InChIKey is IZGNQNOVEUXXKC-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H27F3NO7P/c1-2-3-4-5-6-11-29-16-8-7-14(12-15(16)18(21,22)23)9-10-17(24,13-25)19(26,27)20-30-32(20,28)31-20/h7-10,12,25-27H,2-6,11,13,24H2,1H3/b10-9+.
What are the key properties of 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol?
2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol has a molecular weight of 481.40 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol is sourced from PubChem (CID 140537098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).