[3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate

C27H21ClO2 — CID 135071869

IUPAC[3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate
SMILESCC(=O)OC(C#Cc1ccccc1)(CCC#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClO2/c1-22(29)30-27(25-15-17-26(28)18-16-25,21-19-24-12-6-3-7-13-24)20-9-8-14-23-10-4-2-5-11-23/h2-7,10-13,15-18H,9,20H2,1H3
InChIKeySASQPMNJMCPFBP-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.98
Rot. Bonds4

About [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate

[3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate (PubChem CID 135071869) has the molecular formula C27H21ClO2 and a molecular weight of 412.92 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate
PubChem CID135071869
Molecular FormulaC27H21ClO2
Molecular Weight412.92 g/mol
Exact Mass412.12
IUPAC Name[3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate
SMILESCC(=O)OC(C#Cc1ccccc1)(CCC#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClO2/c1-22(29)30-27(25-15-17-26(28)18-16-25,21-19-24-12-6-3-7-13-24)20-9-8-14-23-10-4-2-5-11-23/h2-7,10-13,15-18H,9,20H2,1H3
InChIKeySASQPMNJMCPFBP-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.98
H-Bond Donors ≤ 50
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 [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate?
The IUPAC name of [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate (CID 135071869) is [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate?
The canonical SMILES for [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate is CC(=O)OC(C#Cc1ccccc1)(CCC#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate?
The InChIKey is SASQPMNJMCPFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClO2/c1-22(29)30-27(25-15-17-26(28)18-16-25,21-19-24-12-6-3-7-13-24)20-9-8-14-23-10-4-2-5-11-23/h2-7,10-13,15-18H,9,20H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate?
[3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate has a molecular weight of 412.92 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate is sourced from PubChem (CID 135071869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).