(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol

C23H18ClNO — CID 69362652

IUPAC(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol
SMILESC/C(=C\c1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)CO
InChIInChI=1S/C23H18ClNO/c1-17(16-26)14-19-4-2-18(3-5-19)6-12-23-13-9-21(15-25-23)20-7-10-22(24)11-8-20/h2-5,7-11,13-15,26H,16H2,1H3/b17-14+
InChIKeyKDFUOAMROOJSDI-SAPNQHFASA-N
MW359.86 g/mol
LogP5.20
Rot. Bonds3

About (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol

(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol (PubChem CID 69362652) has the molecular formula C23H18ClNO and a molecular weight of 359.86 g/mol. Its IUPAC name is (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol
PubChem CID69362652
Molecular FormulaC23H18ClNO
Molecular Weight359.86 g/mol
Exact Mass359.11
IUPAC Name(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol
SMILESC/C(=C\c1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)CO
InChIInChI=1S/C23H18ClNO/c1-17(16-26)14-19-4-2-18(3-5-19)6-12-23-13-9-21(15-25-23)20-7-10-22(24)11-8-20/h2-5,7-11,13-15,26H,16H2,1H3/b17-14+
InChIKeyKDFUOAMROOJSDI-SAPNQHFASA-N
XLogP5.20
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol?
The IUPAC name of (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol (CID 69362652) is (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol.
What is the SMILES notation for (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol?
The canonical SMILES for (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol is C/C(=C\c1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)CO.
What is the InChIKey of (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol?
The InChIKey is KDFUOAMROOJSDI-SAPNQHFASA-N. The full InChI is InChI=1S/C23H18ClNO/c1-17(16-26)14-19-4-2-18(3-5-19)6-12-23-13-9-21(15-25-23)20-7-10-22(24)11-8-20/h2-5,7-11,13-15,26H,16H2,1H3/b17-14+.
What are the key properties of (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol?
(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol has a molecular weight of 359.86 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol is sourced from PubChem (CID 69362652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).