3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol

C19H17ClO — CID 171060338

IUPAC3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol
SMILESC=CCCC(O)(C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClO/c1-2-3-14-19(21,17-9-11-18(20)12-10-17)15-13-16-7-5-4-6-8-16/h2,4-12,21H,1,3,14H2
InChIKeyZNZCTUAUZZSXBB-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.55
Rot. Bonds4

About 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol

3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol (PubChem CID 171060338) has the molecular formula C19H17ClO and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol
PubChem CID171060338
Molecular FormulaC19H17ClO
Molecular Weight296.80 g/mol
Exact Mass296.10
IUPAC Name3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol
SMILESC=CCCC(O)(C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClO/c1-2-3-14-19(21,17-9-11-18(20)12-10-17)15-13-16-7-5-4-6-8-16/h2,4-12,21H,1,3,14H2
InChIKeyZNZCTUAUZZSXBB-UHFFFAOYSA-N
XLogP4.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol?
The IUPAC name of 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol (CID 171060338) is 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol?
The canonical SMILES for 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol is C=CCCC(O)(C#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol?
The InChIKey is ZNZCTUAUZZSXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO/c1-2-3-14-19(21,17-9-11-18(20)12-10-17)15-13-16-7-5-4-6-8-16/h2,4-12,21H,1,3,14H2.
What are the key properties of 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol?
3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol has a molecular weight of 296.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-phenylhept-6-en-1-yn-3-ol is sourced from PubChem (CID 171060338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).