acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol

C22H21F4NO3S — CID 178019784

IUPACacetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol
SMILESC#C.C=C(CO)S/C(=C\C)Cc1ccc(OC(F)F)c(-c2cccc(OC(F)F)c2)n1
InChIInChI=1S/C20H19F4NO3S.C2H2/c1-3-16(29-12(2)11-26)10-14-7-8-17(28-20(23)24)18(25-14)13-5-4-6-15(9-13)27-19(21)22;1-2/h3-9,19-20,26H,2,10-11H2,1H3;1-2H/b16-3-;
InChIKeyFVJCSXKMZAAERV-PEQJMNLXSA-N
MW455.47 g/mol
LogP5.89
Rot. Bonds10

About acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol

acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol (PubChem CID 178019784) has the molecular formula C22H21F4NO3S and a molecular weight of 455.47 g/mol. Its IUPAC name is acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol.

Molecular Properties

Compound Nameacetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol
PubChem CID178019784
Molecular FormulaC22H21F4NO3S
Molecular Weight455.47 g/mol
Exact Mass455.12
IUPAC Nameacetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol
SMILESC#C.C=C(CO)S/C(=C\C)Cc1ccc(OC(F)F)c(-c2cccc(OC(F)F)c2)n1
InChIInChI=1S/C20H19F4NO3S.C2H2/c1-3-16(29-12(2)11-26)10-14-7-8-17(28-20(23)24)18(25-14)13-5-4-6-15(9-13)27-19(21)22;1-2/h3-9,19-20,26H,2,10-11H2,1H3;1-2H/b16-3-;
InChIKeyFVJCSXKMZAAERV-PEQJMNLXSA-N
XLogP5.89
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxy-2-pyridinyl]methyl]pyrimidine-2-carboxamide
CID 150776711
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxy-2-pyridinyl]methyl]pyridine-2-carbonitrile
CID 151067245
[1-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]methyl]triazol-4-yl]methanol
CID 90416407
5-[[6-[3-(difluoromethoxy)phenyl]-5-methoxypyrazin-2-yl]methyl]pyrimidine-2-carboxamide
CID 90415667
1-(difluoromethoxy)-3-prop-1-en-2-ylbenzene
CID 171472865
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]methyl]pyridine-2-carboxamide
CID 90415233
2-[3-(difluoromethoxy)phenyl]-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373848
2-[4-[[8-[3-(difluoromethoxy)phenyl]quinolin-6-yl]methoxy]phenyl]acetic acid
CID 46933993
1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene
CID 175476030
3-[3-(difluoromethoxy)phenyl]but-2-en-1-amine
CID 76996884

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol?
The IUPAC name of acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol (CID 178019784) is acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol.
What is the SMILES notation for acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol?
The canonical SMILES for acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol is C#C.C=C(CO)S/C(=C\C)Cc1ccc(OC(F)F)c(-c2cccc(OC(F)F)c2)n1.
What is the InChIKey of acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol?
The InChIKey is FVJCSXKMZAAERV-PEQJMNLXSA-N. The full InChI is InChI=1S/C20H19F4NO3S.C2H2/c1-3-16(29-12(2)11-26)10-14-7-8-17(28-20(23)24)18(25-14)13-5-4-6-15(9-13)27-19(21)22;1-2/h3-9,19-20,26H,2,10-11H2,1H3;1-2H/b16-3-;.
What are the key properties of acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol?
acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol has a molecular weight of 455.47 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(Z)-1-[5-(difluoromethoxy)-6-[3-(difluoromethoxy)phenyl]-2-pyridinyl]but-2-en-2-yl]sulfanylprop-2-en-1-ol is sourced from PubChem (CID 178019784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).