2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol

C22H25F3NO4P — CID 77150659

IUPAC2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol
SMILESCc1cccc(CCCOc2ccc(C=CC(N)(CO)COP=O)cc2C(F)(F)F)c1
InChIInChI=1S/C22H25F3NO4P/c1-16-4-2-5-17(12-16)6-3-11-29-20-8-7-18(13-19(20)22(23,24)25)9-10-21(26,14-27)15-30-31-28/h2,4-5,7-10,12-13,27H,3,6,11,14-15,26H2,1H3
InChIKeyCKOVVMKEVWTUEZ-UHFFFAOYSA-N
MW455.41 g/mol
LogP4.95
Rot. Bonds11

About 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol

2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol (PubChem CID 77150659) has the molecular formula C22H25F3NO4P and a molecular weight of 455.41 g/mol. Its IUPAC name is 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol.

Molecular Properties

Compound Name2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol
PubChem CID77150659
Molecular FormulaC22H25F3NO4P
Molecular Weight455.41 g/mol
Exact Mass455.15
IUPAC Name2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol
SMILESCc1cccc(CCCOc2ccc(C=CC(N)(CO)COP=O)cc2C(F)(F)F)c1
InChIInChI=1S/C22H25F3NO4P/c1-16-4-2-5-17(12-16)6-3-11-29-20-8-7-18(13-19(20)22(23,24)25)9-10-21(26,14-27)15-30-31-28/h2,4-5,7-10,12-13,27H,3,6,11,14-15,26H2,1H3
InChIKeyCKOVVMKEVWTUEZ-UHFFFAOYSA-N
XLogP4.95
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol?
The IUPAC name of 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol (CID 77150659) is 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol.
What is the SMILES notation for 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol?
The canonical SMILES for 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol is Cc1cccc(CCCOc2ccc(C=CC(N)(CO)COP=O)cc2C(F)(F)F)c1.
What is the InChIKey of 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol?
The InChIKey is CKOVVMKEVWTUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3NO4P/c1-16-4-2-5-17(12-16)6-3-11-29-20-8-7-18(13-19(20)22(23,24)25)9-10-21(26,14-27)15-30-31-28/h2,4-5,7-10,12-13,27H,3,6,11,14-15,26H2,1H3.
What are the key properties of 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol?
2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol has a molecular weight of 455.41 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol is sourced from PubChem (CID 77150659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).