4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid

C27H26O6 — CID 67828856

IUPAC4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.Oc1ccc(C2(c3ccc(O)cc3)CC3CCC2C3)cc1
InChIInChI=1S/C19H20O2.C8H6O4/c20-17-7-3-14(4-8-17)19(12-13-1-2-16(19)11-13)15-5-9-18(21)10-6-15;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-10,13,16,20-21H,1-2,11-12H2;1-4H,(H,9,10)(H,11,12)
InChIKeyXHLVEEVPFORBNO-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.29
Rot. Bonds4

About 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid

4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid (PubChem CID 67828856) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid
PubChem CID67828856
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.Oc1ccc(C2(c3ccc(O)cc3)CC3CCC2C3)cc1
InChIInChI=1S/C19H20O2.C8H6O4/c20-17-7-3-14(4-8-17)19(12-13-1-2-16(19)11-13)15-5-9-18(21)10-6-15;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-10,13,16,20-21H,1-2,11-12H2;1-4H,(H,9,10)(H,11,12)
InChIKeyXHLVEEVPFORBNO-UHFFFAOYSA-N
XLogP5.29
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid?
The IUPAC name of 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid (CID 67828856) is 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.Oc1ccc(C2(c3ccc(O)cc3)CC3CCC2C3)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid?
The InChIKey is XHLVEEVPFORBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2.C8H6O4/c20-17-7-3-14(4-8-17)19(12-13-1-2-16(19)11-13)15-5-9-18(21)10-6-15;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-10,13,16,20-21H,1-2,11-12H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid?
4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid has a molecular weight of 446.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid is sourced from PubChem (CID 67828856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).