(4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol

C25H19ClO — CID 102527134

IUPAC(4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol
SMILESOC(C#Cc1ccc(Cl)cc1)(/C=C/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19ClO/c26-24-16-14-22(15-17-24)18-20-25(27,23-12-5-2-6-13-23)19-8-7-11-21-9-3-1-4-10-21/h1-17,19,27H/b11-7+,19-8+
InChIKeyMKNQMWXAKLYPFK-KMCODNHSSA-N
MW370.88 g/mol
LogP5.85
Rot. Bonds4

About (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol

(4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol (PubChem CID 102527134) has the molecular formula C25H19ClO and a molecular weight of 370.88 g/mol. Its IUPAC name is (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol.

Molecular Properties

Compound Name(4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol
PubChem CID102527134
Molecular FormulaC25H19ClO
Molecular Weight370.88 g/mol
Exact Mass370.11
IUPAC Name(4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol
SMILESOC(C#Cc1ccc(Cl)cc1)(/C=C/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19ClO/c26-24-16-14-22(15-17-24)18-20-25(27,23-12-5-2-6-13-23)19-8-7-11-21-9-3-1-4-10-21/h1-17,19,27H/b11-7+,19-8+
InChIKeyMKNQMWXAKLYPFK-KMCODNHSSA-N
XLogP5.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.88
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol?
The IUPAC name of (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol (CID 102527134) is (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol.
What is the SMILES notation for (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol?
The canonical SMILES for (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol is OC(C#Cc1ccc(Cl)cc1)(/C=C/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol?
The InChIKey is MKNQMWXAKLYPFK-KMCODNHSSA-N. The full InChI is InChI=1S/C25H19ClO/c26-24-16-14-22(15-17-24)18-20-25(27,23-12-5-2-6-13-23)19-8-7-11-21-9-3-1-4-10-21/h1-17,19,27H/b11-7+,19-8+.
What are the key properties of (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol?
(4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol has a molecular weight of 370.88 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1-(4-chlorophenyl)-3,7-diphenylhepta-4,6-dien-1-yn-3-ol is sourced from PubChem (CID 102527134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).