1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one

C12H11ClO2 — CID 114964917

IUPAC1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H11ClO2/c1-3-4-5-11(14)10-8-9(13)6-7-12(10)15-2/h6-8H,5H2,1-2H3
InChIKeyRAFQAPHWXSRJLM-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.94
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one

1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one (PubChem CID 114964917) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one
PubChem CID114964917
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H11ClO2/c1-3-4-5-11(14)10-8-9(13)6-7-12(10)15-2/h6-8H,5H2,1-2H3
InChIKeyRAFQAPHWXSRJLM-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
CID 114964909
1-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanone
CID 82078374
5-chloro-2-methoxybenzoate
CID 6933314
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296
2-(1-aminocyclobutyl)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116591329
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one
CID 116605537
1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94271591
methyl 2-but-2-ynoxy-5-chlorobenzoate
CID 121012121
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one (CID 114964917) is 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one is CC#CCC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one?
The InChIKey is RAFQAPHWXSRJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-3-4-5-11(14)10-8-9(13)6-7-12(10)15-2/h6-8H,5H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one?
1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one has a molecular weight of 222.67 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one is sourced from PubChem (CID 114964917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).