[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C31H37F3O5 — CID 155262685

IUPAC[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(COc1ccc2cc(-c3ccccc3)c(=O)oc2c1)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C31H37F3O5/c1-28(2,3)19-30(7,29(4,5)6)27(36)38-18-22(31(32,33)34)17-37-23-14-13-21-15-24(20-11-9-8-10-12-20)26(35)39-25(21)16-23/h8-16,22H,17-19H2,1-7H3
InChIKeyUVBHGZXGOBFXDF-UHFFFAOYSA-N
MW546.63 g/mol
LogP8.05
Rot. Bonds8

About [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 155262685) has the molecular formula C31H37F3O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID155262685
Molecular FormulaC31H37F3O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Name[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(COc1ccc2cc(-c3ccccc3)c(=O)oc2c1)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C31H37F3O5/c1-28(2,3)19-30(7,29(4,5)6)27(36)38-18-22(31(32,33)34)17-37-23-14-13-21-15-24(20-11-9-8-10-12-20)26(35)39-25(21)16-23/h8-16,22H,17-19H2,1-7H3
InChIKeyUVBHGZXGOBFXDF-UHFFFAOYSA-N
XLogP8.05
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 155262358
[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 166777169
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate
CID 155262467
7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one
CID 44963468
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262656
6-[2-hydroxy-3-(2-oxo-3-phenylchromen-6-yl)oxypropoxy]-3-phenylchromen-2-one
CID 146412107
[3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155262468
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 86657006
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate
CID 146390865
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 155266322
[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate
CID 170047988
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 155262685) is [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC(COc1ccc2cc(-c3ccccc3)c(=O)oc2c1)C(F)(F)F)C(C)(C)C.
What is the InChIKey of [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is UVBHGZXGOBFXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3O5/c1-28(2,3)19-30(7,29(4,5)6)27(36)38-18-22(31(32,33)34)17-37-23-14-13-21-15-24(20-11-9-8-10-12-20)26(35)39-25(21)16-23/h8-16,22H,17-19H2,1-7H3.
What are the key properties of [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 546.63 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155262685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).