4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol

C31H41F5O4 — CID 22033016

IUPAC4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol
SMILESCC1COc2cc(O)ccc2C1(CCCCCCCCCC(O)CCCC(F)(F)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C31H41F5O4/c1-22-21-40-28-20-26(39)16-17-27(28)29(22,23-12-14-25(38)15-13-23)18-8-6-4-2-3-5-7-10-24(37)11-9-19-30(32,33)31(34,35)36/h12-17,20,22,24,37-39H,2-11,18-19,21H2,1H3
InChIKeyBYKJUOYDWRNHEC-UHFFFAOYSA-N
MW572.66 g/mol
LogP8.65
Rot. Bonds15

About 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol

4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol (PubChem CID 22033016) has the molecular formula C31H41F5O4 and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol
PubChem CID22033016
Molecular FormulaC31H41F5O4
Molecular Weight572.66 g/mol
Exact Mass572.29
IUPAC Name4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol
SMILESCC1COc2cc(O)ccc2C1(CCCCCCCCCC(O)CCCC(F)(F)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C31H41F5O4/c1-22-21-40-28-20-26(39)16-17-27(28)29(22,23-12-14-25(38)15-13-23)18-8-6-4-2-3-5-7-10-24(37)11-9-19-30(32,33)31(34,35)36/h12-17,20,22,24,37-39H,2-11,18-19,21H2,1H3
InChIKeyBYKJUOYDWRNHEC-UHFFFAOYSA-N
XLogP8.65
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol?
The IUPAC name of 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol (CID 22033016) is 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol.
What is the SMILES notation for 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol?
The canonical SMILES for 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol is CC1COc2cc(O)ccc2C1(CCCCCCCCCC(O)CCCC(F)(F)C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol?
The InChIKey is BYKJUOYDWRNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F5O4/c1-22-21-40-28-20-26(39)16-17-27(28)29(22,23-12-14-25(38)15-13-23)18-8-6-4-2-3-5-7-10-24(37)11-9-19-30(32,33)31(34,35)36/h12-17,20,22,24,37-39H,2-11,18-19,21H2,1H3.
What are the key properties of 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol?
4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol has a molecular weight of 572.66 g/mol, XLogP of 8.65, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-3-methyl-4-(14,14,15,15,15-pentafluoro-10-hydroxypentadecyl)-2,3-dihydrochromen-7-ol is sourced from PubChem (CID 22033016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).