tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate

C21H22F2O4 — CID 168800861

IUPACtert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate
SMILESC=C(C)c1ccc(C(F)(F)Oc2ccc(OC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H22F2O4/c1-14(2)15-6-8-16(9-7-15)21(22,23)26-18-12-10-17(11-13-18)25-19(24)27-20(3,4)5/h6-13H,1H2,2-5H3
InChIKeyMRAORZKVZVUJJN-UHFFFAOYSA-N
MW376.40 g/mol
LogP6.16
Rot. Bonds5

About tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate

tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate (PubChem CID 168800861) has the molecular formula C21H22F2O4 and a molecular weight of 376.40 g/mol. Its IUPAC name is tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate
PubChem CID168800861
Molecular FormulaC21H22F2O4
Molecular Weight376.40 g/mol
Exact Mass376.15
IUPAC Nametert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate
SMILESC=C(C)c1ccc(C(F)(F)Oc2ccc(OC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H22F2O4/c1-14(2)15-6-8-16(9-7-15)21(22,23)26-18-12-10-17(11-13-18)25-19(24)27-20(3,4)5/h6-13H,1H2,2-5H3
InChIKeyMRAORZKVZVUJJN-UHFFFAOYSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.40
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
CID 123721968
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
phenyl (4-prop-1-en-2-ylphenyl) carbonate
CID 154230592
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
CID 73054651
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 21360353

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate (CID 168800861) is tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate is C=C(C)c1ccc(C(F)(F)Oc2ccc(OC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate?
The InChIKey is MRAORZKVZVUJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O4/c1-14(2)15-6-8-16(9-7-15)21(22,23)26-18-12-10-17(11-13-18)25-19(24)27-20(3,4)5/h6-13H,1H2,2-5H3.
What are the key properties of tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate?
tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate has a molecular weight of 376.40 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate is sourced from PubChem (CID 168800861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).