(E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane

C29H43ClF2O — CID 155704167

IUPAC(E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane
SMILESC#CC(C)CC.CC.CC.CC(O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1F.CCC
InChIInChI=1S/C16H13ClF2O.C6H10.C3H8.2C2H6/c1-10(20)15(8-11-2-4-12(17)5-3-11)14-7-6-13(18)9-16(14)19;1-4-6(3)5-2;1-3-2;2*1-2/h2-10,20H,1H3;1,6H,5H2,2-3H3;3H2,1-2H3;2*1-2H3/b15-8-;;;;
InChIKeyAQZQRCIJVHBVIV-GUXFZWAQSA-N
MW481.11 g/mol
LogP9.67
Rot. Bonds4

About (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane

(E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane (PubChem CID 155704167) has the molecular formula C29H43ClF2O and a molecular weight of 481.11 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane
PubChem CID155704167
Molecular FormulaC29H43ClF2O
Molecular Weight481.11 g/mol
Exact Mass480.30
IUPAC Name(E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane
SMILESC#CC(C)CC.CC.CC.CC(O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1F.CCC
InChIInChI=1S/C16H13ClF2O.C6H10.C3H8.2C2H6/c1-10(20)15(8-11-2-4-12(17)5-3-11)14-7-6-13(18)9-16(14)19;1-4-6(3)5-2;1-3-2;2*1-2/h2-10,20H,1H3;1,6H,5H2,2-3H3;3H2,1-2H3;2*1-2H3/b15-8-;;;;
InChIKeyAQZQRCIJVHBVIV-GUXFZWAQSA-N
XLogP9.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.11
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane?
The IUPAC name of (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane (CID 155704167) is (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane?
The canonical SMILES for (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane is C#CC(C)CC.CC.CC.CC(O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1F.CCC.
What is the InChIKey of (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane?
The InChIKey is AQZQRCIJVHBVIV-GUXFZWAQSA-N. The full InChI is InChI=1S/C16H13ClF2O.C6H10.C3H8.2C2H6/c1-10(20)15(8-11-2-4-12(17)5-3-11)14-7-6-13(18)9-16(14)19;1-4-6(3)5-2;1-3-2;2*1-2/h2-10,20H,1H3;1,6H,5H2,2-3H3;3H2,1-2H3;2*1-2H3/b15-8-;;;;.
What are the key properties of (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane?
(E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane has a molecular weight of 481.11 g/mol, XLogP of 9.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-3-(2,4-difluorophenyl)but-3-en-2-ol;ethane;3-methylpent-1-yne;propane is sourced from PubChem (CID 155704167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).