6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid

C21H20O5 — CID 54129732

IUPAC6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIInChI=1S/C21H20O5/c22-20(23)9-5-2-6-12-25-16-10-11-17-19(13-16)26-14-18(21(17)24)15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,22,23)
InChIKeyNTMRNGALJKIXQQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.48
Rot. Bonds8

About 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid

6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid (PubChem CID 54129732) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
PubChem CID54129732
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIInChI=1S/C21H20O5/c22-20(23)9-5-2-6-12-25-16-10-11-17-19(13-16)26-14-18(21(17)24)15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,22,23)
InChIKeyNTMRNGALJKIXQQ-UHFFFAOYSA-N
XLogP4.48
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
N-cyclopropyl-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 7641759
2-[2-[4-oxo-3-[4-(3-oxobutan-2-yloxy)phenyl]chromen-7-yl]oxyethoxy]acetic acid;6-[4-oxo-3-[4-(3-oxobutan-2-yloxy)phenyl]chromen-7-yl]oxyhexanoic acid;2-[2-[4-oxo-3-[4-(3-oxobutoxy)phenyl]chromen-7-yl]oxyethoxy]acetic acid;2-[4-oxo-3-[4-(6-oxoheptoxy)phenyl]chromen-7-yl]oxyacetic acid
CID 162073277
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
N-cyclopentyl-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 7641790
7-hex-5-enoxy-3-(4-hex-5-enoxyphenyl)chromen-4-one
CID 11811829

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid?
The IUPAC name of 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid (CID 54129732) is 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid.
What is the SMILES notation for 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid?
The canonical SMILES for 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid is O=C(O)CCCCCOc1ccc2c(=O)c(-c3ccccc3)coc2c1.
What is the InChIKey of 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid?
The InChIKey is NTMRNGALJKIXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c22-20(23)9-5-2-6-12-25-16-10-11-17-19(13-16)26-14-18(21(17)24)15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,22,23).
What are the key properties of 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid?
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid has a molecular weight of 352.39 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid is sourced from PubChem (CID 54129732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).