1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one

C14H17ClO2 — CID 83958793

IUPAC1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(Cl)cc(C(C)C)c1OCC
InChIInChI=1S/C14H17ClO2/c1-5-13(16)12-8-10(15)7-11(9(3)4)14(12)17-6-2/h5,7-9H,1,6H2,2-4H3
InChIKeySUABIJXVVSEBDH-UHFFFAOYSA-N
MW252.74 g/mol
LogP4.23
Rot. Bonds5

About 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one

1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 83958793) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID83958793
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(Cl)cc(C(C)C)c1OCC
InChIInChI=1S/C14H17ClO2/c1-5-13(16)12-8-10(15)7-11(9(3)4)14(12)17-6-2/h5,7-9H,1,6H2,2-4H3
InChIKeySUABIJXVVSEBDH-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-one
CID 82265933
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone
CID 83958798
ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate
CID 82552792
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 82265954
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-methylpentan-2-one
CID 83938850
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
CID 83938826
1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one
CID 83959394
1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
CID 83959343
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
CID 83959288
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 83958778

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one (CID 83958793) is 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one is C=CC(=O)c1cc(Cl)cc(C(C)C)c1OCC.
What is the InChIKey of 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is SUABIJXVVSEBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-5-13(16)12-8-10(15)7-11(9(3)4)14(12)17-6-2/h5,7-9H,1,6H2,2-4H3.
What are the key properties of 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one?
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 252.74 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 83958793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).