phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate

C28H31F3O5 — CID 177112008

IUPACphenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate
SMILESCC(C)C(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H31F3O5/c1-16(2)27(35-25-20-11-17-10-18(13-20)14-21(25)12-17)34-24-15-19(8-9-23(24)36-28(29,30)31)26(32)33-22-6-4-3-5-7-22/h3-9,15-18,20-21,25,27H,10-14H2,1-2H3
InChIKeyNQJNFPNGRWWMBX-UHFFFAOYSA-N
MW504.55 g/mol
LogP7.01
Rot. Bonds8

About phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate

phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate (PubChem CID 177112008) has the molecular formula C28H31F3O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate
PubChem CID177112008
Molecular FormulaC28H31F3O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC Namephenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate
SMILESCC(C)C(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H31F3O5/c1-16(2)27(35-25-20-11-17-10-18(13-20)14-21(25)12-17)34-24-15-19(8-9-23(24)36-28(29,30)31)26(32)33-22-6-4-3-5-7-22/h3-9,15-18,20-21,25,27H,10-14H2,1-2H3
InChIKeyNQJNFPNGRWWMBX-UHFFFAOYSA-N
XLogP7.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111512
phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111843
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
CID 177111730
phenyl 3-[(4-prop-1-en-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111269
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
phenyl 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111738
phenyl 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111243
6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid
CID 170686053
phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111561
2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate
CID 177112266
(2S)-2-[2-(trifluoromethoxy)phenoxy]propanoic acid
CID 103338212

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate (CID 177112008) is phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate is CC(C)C(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate?
The InChIKey is NQJNFPNGRWWMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O5/c1-16(2)27(35-25-20-11-17-10-18(13-20)14-21(25)12-17)34-24-15-19(8-9-23(24)36-28(29,30)31)26(32)33-22-6-4-3-5-7-22/h3-9,15-18,20-21,25,27H,10-14H2,1-2H3.
What are the key properties of phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate?
phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate has a molecular weight of 504.55 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177112008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).