(Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid

C27H39F3N3O10P3 — CID 142312211

IUPAC(Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid
SMILESC/C=C\C.O=PO.O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(C2=CCCC=C2)cc(C(F)(F)F)n1.OP.OP
InChIInChI=1S/C23H24F3N3O6.C4H8.HO2P.2H3OP/c24-23(25,26)17-11-14(13-4-2-1-3-5-13)10-15(27-17)12-29-18(31)6-8-28(22(29)34)21-20(33)19(32)16(35-21)7-9-30;1-3-4-2;1-3-2;2*1-2/h2,4-6,8,10-11,16,19-21,30,32-33H,1,3,7,9,12H2;3-4H,1-2H3;(H,1,2);2*1H,2H2/b;4-3-;;;
InChIKeyHQUSMYADGALDDX-BXRJXUPASA-N
MW715.54 g/mol
LogP2.51
Rot. Bonds6

About (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid

(Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid (PubChem CID 142312211) has the molecular formula C27H39F3N3O10P3 and a molecular weight of 715.54 g/mol. Its IUPAC name is (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid.

Molecular Properties

Compound Name(Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid
PubChem CID142312211
Molecular FormulaC27H39F3N3O10P3
Molecular Weight715.54 g/mol
Exact Mass715.18
IUPAC Name(Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid
SMILESC/C=C\C.O=PO.O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(C2=CCCC=C2)cc(C(F)(F)F)n1.OP.OP
InChIInChI=1S/C23H24F3N3O6.C4H8.HO2P.2H3OP/c24-23(25,26)17-11-14(13-4-2-1-3-5-13)10-15(27-17)12-29-18(31)6-8-28(22(29)34)21-20(33)19(32)16(35-21)7-9-30;1-3-4-2;1-3-2;2*1-2/h2,4-6,8,10-11,16,19-21,30,32-33H,1,3,7,9,12H2;3-4H,1-2H3;(H,1,2);2*1H,2H2/b;4-3-;;;
InChIKeyHQUSMYADGALDDX-BXRJXUPASA-N
XLogP2.51
TPSA204.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.54
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid?
The IUPAC name of (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid (CID 142312211) is (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid.
What is the SMILES notation for (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid?
The canonical SMILES for (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid is C/C=C\C.O=PO.O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(C2=CCCC=C2)cc(C(F)(F)F)n1.OP.OP.
What is the InChIKey of (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid?
The InChIKey is HQUSMYADGALDDX-BXRJXUPASA-N. The full InChI is InChI=1S/C23H24F3N3O6.C4H8.HO2P.2H3OP/c24-23(25,26)17-11-14(13-4-2-1-3-5-13)10-15(27-17)12-29-18(31)6-8-28(22(29)34)21-20(33)19(32)16(35-21)7-9-30;1-3-4-2;1-3-2;2*1-2/h2,4-6,8,10-11,16,19-21,30,32-33H,1,3,7,9,12H2;3-4H,1-2H3;(H,1,2);2*1H,2H2/b;4-3-;;;.
What are the key properties of (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid?
(Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid has a molecular weight of 715.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid is sourced from PubChem (CID 142312211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).