acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid

C32H46F2NO4PS — CID 143276181

IUPACacetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid
SMILESC#C.C=C/C(=C\C=C(/C)C1C=CC(O)=CC1)C(F)(F)P.CC(C)(C)C.CCCc1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C14H17F2OP.C11H15NO3S.C5H12.C2H2/c1-3-12(14(15,16)18)7-4-10(2)11-5-8-13(17)9-6-11;1-2-3-8-4-5-9(16-8)11(15)12-7-6-10(13)14;1-5(2,3)4;1-2/h3-5,7-9,11,17H,1,6,18H2,2H3;4-5H,2-3,6-7H2,1H3,(H,12,15)(H,13,14);1-4H3;1-2H/b10-4+,12-7+;;;
InChIKeyNORZPAXPDZHPAR-KJRHMEGTSA-N
MW609.76 g/mol
LogP8.74
Rot. Bonds10

About acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid

acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 143276181) has the molecular formula C32H46F2NO4PS and a molecular weight of 609.76 g/mol. Its IUPAC name is acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Nameacetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID143276181
Molecular FormulaC32H46F2NO4PS
Molecular Weight609.76 g/mol
Exact Mass609.29
IUPAC Nameacetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid
SMILESC#C.C=C/C(=C\C=C(/C)C1C=CC(O)=CC1)C(F)(F)P.CC(C)(C)C.CCCc1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C14H17F2OP.C11H15NO3S.C5H12.C2H2/c1-3-12(14(15,16)18)7-4-10(2)11-5-8-13(17)9-6-11;1-2-3-8-4-5-9(16-8)11(15)12-7-6-10(13)14;1-5(2,3)4;1-2/h3-5,7-9,11,17H,1,6,18H2,2H3;4-5H,2-3,6-7H2,1H3,(H,12,15)(H,13,14);1-4H3;1-2H/b10-4+,12-7+;;;
InChIKeyNORZPAXPDZHPAR-KJRHMEGTSA-N
XLogP8.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol
CID 143276196
ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane
CID 143276256
3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276195
difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276194
ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane
CID 143276298
(Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276335

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid (CID 143276181) is acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid is C#C.C=C/C(=C\C=C(/C)C1C=CC(O)=CC1)C(F)(F)P.CC(C)(C)C.CCCc1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is NORZPAXPDZHPAR-KJRHMEGTSA-N. The full InChI is InChI=1S/C14H17F2OP.C11H15NO3S.C5H12.C2H2/c1-3-12(14(15,16)18)7-4-10(2)11-5-8-13(17)9-6-11;1-2-3-8-4-5-9(16-8)11(15)12-7-6-10(13)14;1-5(2,3)4;1-2/h3-5,7-9,11,17H,1,6,18H2,2H3;4-5H,2-3,6-7H2,1H3,(H,12,15)(H,13,14);1-4H3;1-2H/b10-4+,12-7+;;;.
What are the key properties of acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid?
acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 609.76 g/mol, XLogP of 8.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 143276181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).