[2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C27H37F3NO6P — CID 163772210

IUPAC[2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(OCCCC2CC=C(C3=CC=CCC3)CC2)c(C(F)(F)F)c1)COP(=O)(O)O
InChIInChI=1S/C27H37F3NO6P/c28-27(29,30)24-17-21(14-15-26(31,18-32)19-37-38(33,34)35)10-13-25(24)36-16-4-5-20-8-11-23(12-9-20)22-6-2-1-3-7-22/h1-2,6,10-11,13,17,20,32H,3-5,7-9,12,14-16,18-19,31H2,(H2,33,34,35)
InChIKeyMHKDIQASAFEMIM-UHFFFAOYSA-N
MW559.56 g/mol
LogP5.60
Rot. Bonds13

About [2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 163772210) has the molecular formula C27H37F3NO6P and a molecular weight of 559.56 g/mol. Its IUPAC name is [2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID163772210
Molecular FormulaC27H37F3NO6P
Molecular Weight559.56 g/mol
Exact Mass559.23
IUPAC Name[2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(OCCCC2CC=C(C3=CC=CCC3)CC2)c(C(F)(F)F)c1)COP(=O)(O)O
InChIInChI=1S/C27H37F3NO6P/c28-27(29,30)24-17-21(14-15-26(31,18-32)19-37-38(33,34)35)10-13-25(24)36-16-4-5-20-8-11-23(12-9-20)22-6-2-1-3-7-22/h1-2,6,10-11,13,17,20,32H,3-5,7-9,12,14-16,18-19,31H2,(H2,33,34,35)
InChIKeyMHKDIQASAFEMIM-UHFFFAOYSA-N
XLogP5.60
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 55.60
H-Bond Donors ≤ 54
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-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 163772210) is [2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(OCCCC2CC=C(C3=CC=CCC3)CC2)c(C(F)(F)F)c1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is MHKDIQASAFEMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3NO6P/c28-27(29,30)24-17-21(14-15-26(31,18-32)19-37-38(33,34)35)10-13-25(24)36-16-4-5-20-8-11-23(12-9-20)22-6-2-1-3-7-22/h1-2,6,10-11,13,17,20,32H,3-5,7-9,12,14-16,18-19,31H2,(H2,33,34,35).
What are the key properties of [2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 559.56 g/mol, XLogP of 5.60, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[3-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 163772210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).