8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one

C27H34O3 — CID 14655086

IUPAC8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one
SMILESO=c1oc(CCCCCCCCCCCCc2ccccc2)cc2cccc(O)c12
InChIInChI=1S/C27H34O3/c28-25-20-14-18-23-21-24(30-27(29)26(23)25)19-13-8-6-4-2-1-3-5-7-10-15-22-16-11-9-12-17-22/h9,11-12,14,16-18,20-21,28H,1-8,10,13,15,19H2
InChIKeyOROKBQHVNUEULK-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.18
Rot. Bonds13

About 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one

8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one (PubChem CID 14655086) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one.

Molecular Properties

Compound Name8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one
PubChem CID14655086
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one
SMILESO=c1oc(CCCCCCCCCCCCc2ccccc2)cc2cccc(O)c12
InChIInChI=1S/C27H34O3/c28-25-20-14-18-23-21-24(30-27(29)26(23)25)19-13-8-6-4-2-1-3-5-7-10-15-22-16-11-9-12-17-22/h9,11-12,14,16-18,20-21,28H,1-8,10,13,15,19H2
InChIKeyOROKBQHVNUEULK-UHFFFAOYSA-N
XLogP7.18
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
5-(4-phenylbutyl)furan-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one?
The IUPAC name of 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one (CID 14655086) is 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one.
What is the SMILES notation for 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one?
The canonical SMILES for 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one is O=c1oc(CCCCCCCCCCCCc2ccccc2)cc2cccc(O)c12.
What is the InChIKey of 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one?
The InChIKey is OROKBQHVNUEULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c28-25-20-14-18-23-21-24(30-27(29)26(23)25)19-13-8-6-4-2-1-3-5-7-10-15-22-16-11-9-12-17-22/h9,11-12,14,16-18,20-21,28H,1-8,10,13,15,19H2.
What are the key properties of 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one?
8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one has a molecular weight of 406.57 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one is sourced from PubChem (CID 14655086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).