5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene

C16H21ClO — CID 83938841

IUPAC5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene
SMILESC#CCC(C)c1cc(Cl)cc(C(C)C)c1OCC
InChIInChI=1S/C16H21ClO/c1-6-8-12(5)15-10-13(17)9-14(11(3)4)16(15)18-7-2/h1,9-12H,7-8H2,2-5H3
InChIKeyHWXMVDAPUINUFT-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.99
Rot. Bonds5

About 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene

5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene (PubChem CID 83938841) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene
PubChem CID83938841
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene
SMILESC#CCC(C)c1cc(Cl)cc(C(C)C)c1OCC
InChIInChI=1S/C16H21ClO/c1-6-8-12(5)15-10-13(17)9-14(11(3)4)16(15)18-7-2/h1,9-12H,7-8H2,2-5H3
InChIKeyHWXMVDAPUINUFT-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile
CID 83938868
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentan-1-amine
CID 83938867
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 82265954
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-amine
CID 83938866
2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine
CID 83938859
2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine
CID 83938825
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexane-1,2-diol
CID 83938916
1,5-dichloro-3-(4-chlorobutan-2-yl)-2-ethoxybenzene
CID 83941177
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
CID 83938826
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
CID 83958793
4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
CID 83935094

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene?
The IUPAC name of 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene (CID 83938841) is 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene.
What is the SMILES notation for 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene?
The canonical SMILES for 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene is C#CCC(C)c1cc(Cl)cc(C(C)C)c1OCC.
What is the InChIKey of 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene?
The InChIKey is HWXMVDAPUINUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO/c1-6-8-12(5)15-10-13(17)9-14(11(3)4)16(15)18-7-2/h1,9-12H,7-8H2,2-5H3.
What are the key properties of 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene?
5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene has a molecular weight of 264.80 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene is sourced from PubChem (CID 83938841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).