bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol

C21H20F4O6 — CID 159729968

IUPACbis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESC=CC(=O)O.C=CC(=O)O.Oc1ccc(C(CF)(c2ccc(O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C15H12F4O2.2C3H4O2/c16-9-14(15(17,18)19,10-1-5-12(20)6-2-10)11-3-7-13(21)8-4-11;2*1-2-3(4)5/h1-8,20-21H,9H2;2*2H,1H2,(H,4,5)
InChIKeyNBCQAVRRIPVDRZ-UHFFFAOYSA-N
MW444.38 g/mol
LogP4.43
Rot. Bonds5

About bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol

bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol (PubChem CID 159729968) has the molecular formula C21H20F4O6 and a molecular weight of 444.38 g/mol. Its IUPAC name is bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Namebis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
PubChem CID159729968
Molecular FormulaC21H20F4O6
Molecular Weight444.38 g/mol
Exact Mass444.12
IUPAC Namebis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESC=CC(=O)O.C=CC(=O)O.Oc1ccc(C(CF)(c2ccc(O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C15H12F4O2.2C3H4O2/c16-9-14(15(17,18)19,10-1-5-12(20)6-2-10)11-3-7-13(21)8-4-11;2*1-2-3(4)5/h1-8,20-21H,9H2;2*2H,1H2,(H,4,5)
InChIKeyNBCQAVRRIPVDRZ-UHFFFAOYSA-N
XLogP4.43
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,5,5-trifluoro-4,4-bis(4-hydroxyphenyl)pentanoic acid
CID 138465689
benzene-1,4-diol;methoxymethane;prop-2-enoic acid
CID 67882333
benzene;phenol;prop-2-enoic acid
CID 174875932
phenol;bis(prop-2-enoic acid);hydrofluoride
CID 175753146
2-(4-hydroxyphenyl)-2-methylpent-4-enoic acid
CID 117049200
3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441
bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175878014
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)
CID 86739459
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid
CID 175055278
benzene-1,3-diol;hexakis(prop-2-enoic acid)
CID 158588762
oxirane;phenol;bis(prop-2-enoic acid)
CID 158727364
4-(trifluoromethyl)(18F)phenol
CID 71660610

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol?
The IUPAC name of bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol (CID 159729968) is bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol?
The canonical SMILES for bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol is C=CC(=O)O.C=CC(=O)O.Oc1ccc(C(CF)(c2ccc(O)cc2)C(F)(F)F)cc1.
What is the InChIKey of bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol?
The InChIKey is NBCQAVRRIPVDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O2.2C3H4O2/c16-9-14(15(17,18)19,10-1-5-12(20)6-2-10)11-3-7-13(21)8-4-11;2*1-2-3(4)5/h1-8,20-21H,9H2;2*2H,1H2,(H,4,5).
What are the key properties of bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol?
bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol has a molecular weight of 444.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enoic acid);4-[1,1,1,3-tetrafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol is sourced from PubChem (CID 159729968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).