ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate

C28H27F6NO5 — CID 102285985

IUPACditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(Cc1cnc2c(cc(C(=O)C(F)(F)F)c3ccccc32)c1C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C28H27F6NO5/c1-25(2,3)39-23(37)19(24(38)40-26(4,5)6)11-14-13-35-21-16-10-8-7-9-15(16)17(22(36)28(32,33)34)12-18(21)20(14)27(29,30)31/h7-10,12-13,19H,11H2,1-6H3
InChIKeyRFHKFZNMZNRPMW-UHFFFAOYSA-N
MW571.51 g/mol
LogP6.99
Rot. Bonds5

About ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate

ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate (PubChem CID 102285985) has the molecular formula C28H27F6NO5 and a molecular weight of 571.51 g/mol. Its IUPAC name is ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate
PubChem CID102285985
Molecular FormulaC28H27F6NO5
Molecular Weight571.51 g/mol
Exact Mass571.18
IUPAC Nameditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(Cc1cnc2c(cc(C(=O)C(F)(F)F)c3ccccc32)c1C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C28H27F6NO5/c1-25(2,3)39-23(37)19(24(38)40-26(4,5)6)11-14-13-35-21-16-10-8-7-9-15(16)17(22(36)28(32,33)34)12-18(21)20(14)27(29,30)31/h7-10,12-13,19H,11H2,1-6H3
InChIKeyRFHKFZNMZNRPMW-UHFFFAOYSA-N
XLogP6.99
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate?
The IUPAC name of ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate (CID 102285985) is ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate is CC(C)(C)OC(=O)C(Cc1cnc2c(cc(C(=O)C(F)(F)F)c3ccccc32)c1C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate?
The InChIKey is RFHKFZNMZNRPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6NO5/c1-25(2,3)39-23(37)19(24(38)40-26(4,5)6)11-14-13-35-21-16-10-8-7-9-15(16)17(22(36)28(32,33)34)12-18(21)20(14)27(29,30)31/h7-10,12-13,19H,11H2,1-6H3.
What are the key properties of ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate?
ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate has a molecular weight of 571.51 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[6-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)benzo[h]quinolin-3-yl]methyl]propanedioate is sourced from PubChem (CID 102285985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).