10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid

C33H39F9O5 — CID 10168845

IUPAC10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C33H39F9O5/c1-29(22-12-14-23(43)15-13-22)20-47-27-19-24(44)16-17-25(27)26(29)11-7-5-3-2-4-6-9-21(28(45)46)10-8-18-30(34,35)31(36,37)32(38,39)33(40,41)42/h12-17,19,21,26,43-44H,2-11,18,20H2,1H3,(H,45,46)
InChIKeyFRLMDRRZJLMNHF-UHFFFAOYSA-N
MW686.65 g/mol
LogP9.99
Rot. Bonds17

About 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid

10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid (PubChem CID 10168845) has the molecular formula C33H39F9O5 and a molecular weight of 686.65 g/mol. Its IUPAC name is 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid.

Molecular Properties

Compound Name10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
PubChem CID10168845
Molecular FormulaC33H39F9O5
Molecular Weight686.65 g/mol
Exact Mass686.27
IUPAC Name10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C33H39F9O5/c1-29(22-12-14-23(43)15-13-22)20-47-27-19-24(44)16-17-25(27)26(29)11-7-5-3-2-4-6-9-21(28(45)46)10-8-18-30(34,35)31(36,37)32(38,39)33(40,41)42/h12-17,19,21,26,43-44H,2-11,18,20H2,1H3,(H,45,46)
InChIKeyFRLMDRRZJLMNHF-UHFFFAOYSA-N
XLogP9.99
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.65
LogP ≤ 59.99
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 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid?
The IUPAC name of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid (CID 10168845) is 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid.
What is the SMILES notation for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid?
The canonical SMILES for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid?
The InChIKey is FRLMDRRZJLMNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F9O5/c1-29(22-12-14-23(43)15-13-22)20-47-27-19-24(44)16-17-25(27)26(29)11-7-5-3-2-4-6-9-21(28(45)46)10-8-18-30(34,35)31(36,37)32(38,39)33(40,41)42/h12-17,19,21,26,43-44H,2-11,18,20H2,1H3,(H,45,46).
What are the key properties of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid?
10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid has a molecular weight of 686.65 g/mol, XLogP of 9.99, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid is sourced from PubChem (CID 10168845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).