(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate

C21H20O5 — CID 11035561

IUPAC(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate
SMILESCCCCCC(=O)Oc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C21H20O5/c1-2-3-5-10-20(24)26-19-12-15(22)11-18-21(19)16(23)13-17(25-18)14-8-6-4-7-9-14/h4,6-9,11-13,22H,2-3,5,10H2,1H3
InChIKeyODTPCMIALXVXPT-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.65
Rot. Bonds6

About (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate

(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate (PubChem CID 11035561) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate.

Molecular Properties

Compound Name(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate
PubChem CID11035561
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate
SMILESCCCCCC(=O)Oc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C21H20O5/c1-2-3-5-10-20(24)26-19-12-15(22)11-18-21(19)16(23)13-17(25-18)14-8-6-4-7-9-14/h4,6-9,11-13,22H,2-3,5,10H2,1H3
InChIKeyODTPCMIALXVXPT-UHFFFAOYSA-N
XLogP4.65
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate
CID 58966182
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) benzoate
CID 11068297
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid
CID 25173870
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
CID 42603409
7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one
CID 56649089
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
2-(3,4-dihydroxyphenyl)-5-ethoxy-7-hydroxychromen-4-one
CID 44610309
[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate
CID 44610153
8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
[5,6-bis(diethylcarbamoyloxy)-4-oxo-2-phenylchromen-7-yl] N,N-diethylcarbamate
CID 175640007
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate?
The IUPAC name of (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate (CID 11035561) is (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate.
What is the SMILES notation for (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate?
The canonical SMILES for (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate is CCCCCC(=O)Oc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12.
What is the InChIKey of (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate?
The InChIKey is ODTPCMIALXVXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-2-3-5-10-20(24)26-19-12-15(22)11-18-21(19)16(23)13-17(25-18)14-8-6-4-7-9-14/h4,6-9,11-13,22H,2-3,5,10H2,1H3.
What are the key properties of (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate?
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate has a molecular weight of 352.39 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate is sourced from PubChem (CID 11035561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).