2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one

C33H33NO4 — CID 11799767

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one
SMILESCC(C)(C)c1cc(-c2cc(=O)c3ccc(OCc4ccc5ccccc5n4)cc3o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H33NO4/c1-32(2,3)25-15-21(16-26(31(25)36)33(4,5)6)29-18-28(35)24-14-13-23(17-30(24)38-29)37-19-22-12-11-20-9-7-8-10-27(20)34-22/h7-18,36H,19H2,1-6H3
InChIKeyMEBAMFIXZFNELL-UHFFFAOYSA-N
MW507.63 g/mol
LogP7.89
Rot. Bonds4

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one

2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one (PubChem CID 11799767) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one
PubChem CID11799767
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one
SMILESCC(C)(C)c1cc(-c2cc(=O)c3ccc(OCc4ccc5ccccc5n4)cc3o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H33NO4/c1-32(2,3)25-15-21(16-26(31(25)36)33(4,5)6)29-18-28(35)24-14-13-23(17-30(24)38-29)37-19-22-12-11-20-9-7-8-10-27(20)34-22/h7-18,36H,19H2,1-6H3
InChIKeyMEBAMFIXZFNELL-UHFFFAOYSA-N
XLogP7.89
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one (CID 11799767) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one is CC(C)(C)c1cc(-c2cc(=O)c3ccc(OCc4ccc5ccccc5n4)cc3o2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one?
The InChIKey is MEBAMFIXZFNELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO4/c1-32(2,3)25-15-21(16-26(31(25)36)33(4,5)6)29-18-28(35)24-14-13-23(17-30(24)38-29)37-19-22-12-11-20-9-7-8-10-27(20)34-22/h7-18,36H,19H2,1-6H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one has a molecular weight of 507.63 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one is sourced from PubChem (CID 11799767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).