[7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate

C15H15ClO5 — CID 10591084

IUPAC[7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate
SMILESCC(=O)OCc1coc2cc(OCCCCl)ccc2c1=O
InChIInChI=1S/C15H15ClO5/c1-10(17)20-8-11-9-21-14-7-12(19-6-2-5-16)3-4-13(14)15(11)18/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyOGJLEIAKAXNNCX-UHFFFAOYSA-N
MW310.73 g/mol
LogP2.86
Rot. Bonds6

About [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate

[7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate (PubChem CID 10591084) has the molecular formula C15H15ClO5 and a molecular weight of 310.73 g/mol. Its IUPAC name is [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate.

Molecular Properties

Compound Name[7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate
PubChem CID10591084
Molecular FormulaC15H15ClO5
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Name[7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate
SMILESCC(=O)OCc1coc2cc(OCCCCl)ccc2c1=O
InChIInChI=1S/C15H15ClO5/c1-10(17)20-8-11-9-21-14-7-12(19-6-2-5-16)3-4-13(14)15(11)18/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyOGJLEIAKAXNNCX-UHFFFAOYSA-N
XLogP2.86
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(chloromethyl)-1-benzofuran-6-yl] acetate
CID 59577463
6-(6-chlorohexoxy)-3-hydroxychromen-4-one
CID 18959683
ethyl 4-(7-methoxy-4-oxochromen-3-yl)butanoate
CID 14844842
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
CID 20992382
7-hex-5-enoxy-3-(4-hydroxyphenyl)chromen-4-one
CID 10925737
ethyl 2-(6-phenylmethoxy-1-benzofuran-3-yl)acetate
CID 91423659
3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
CID 22681346

Frequently Asked Questions

What is the IUPAC name of [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate?
The IUPAC name of [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate (CID 10591084) is [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate.
What is the SMILES notation for [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate?
The canonical SMILES for [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate is CC(=O)OCc1coc2cc(OCCCCl)ccc2c1=O.
What is the InChIKey of [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate?
The InChIKey is OGJLEIAKAXNNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO5/c1-10(17)20-8-11-9-21-14-7-12(19-6-2-5-16)3-4-13(14)15(11)18/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate?
[7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate has a molecular weight of 310.73 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chloropropoxy)-4-oxochromen-3-yl]methyl acetate is sourced from PubChem (CID 10591084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).