2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride

C12H9ClO4 — CID 143778667

IUPAC2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
SMILESCOc1ccc2ccc(=O)oc2c1CC(=O)Cl
InChIInChI=1S/C12H9ClO4/c1-16-9-4-2-7-3-5-11(15)17-12(7)8(9)6-10(13)14/h2-5H,6H2,1H3
InChIKeyXQHXJXYMYTWPHU-UHFFFAOYSA-N
MW252.65 g/mol
LogP2.11
Rot. Bonds3

About 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride

2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride (PubChem CID 143778667) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride.

Molecular Properties

Compound Name2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
PubChem CID143778667
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Name2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
SMILESCOc1ccc2ccc(=O)oc2c1CC(=O)Cl
InChIInChI=1S/C12H9ClO4/c1-16-9-4-2-7-3-5-11(15)17-12(7)8(9)6-10(13)14/h2-5H,6H2,1H3
InChIKeyXQHXJXYMYTWPHU-UHFFFAOYSA-N
XLogP2.11
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
7-methoxy-8-propylchromen-2-one
CID 141186170
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
CID 13343540
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
CID 162902233
7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one
CID 162849086
8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
CID 14409181
8-(3-acetyloxiran-2-yl)-7-methoxychromen-2-one
CID 11334448
8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 87272074
[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
CID 38357092
8-acetyl-7-ethylchromen-2-one
CID 71718249
8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
CID 26183438
methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate
CID 54770007

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride?
The IUPAC name of 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride (CID 143778667) is 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride.
What is the SMILES notation for 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride?
The canonical SMILES for 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride is COc1ccc2ccc(=O)oc2c1CC(=O)Cl.
What is the InChIKey of 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride?
The InChIKey is XQHXJXYMYTWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c1-16-9-4-2-7-3-5-11(15)17-12(7)8(9)6-10(13)14/h2-5H,6H2,1H3.
What are the key properties of 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride?
2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride has a molecular weight of 252.65 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride is sourced from PubChem (CID 143778667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).