2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one

C36H37NO6 — CID 11613980

IUPAC2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one
SMILESCC(C)(C)NCC(O)COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)oc2c1
InChIInChI=1S/C36H37NO6/c1-36(2,3)37-21-28(38)24-42-29-14-15-32-33(39)20-34(43-35(32)19-29)27-16-30(40-22-25-10-6-4-7-11-25)18-31(17-27)41-23-26-12-8-5-9-13-26/h4-20,28,37-38H,21-24H2,1-3H3
InChIKeyKXYWDZHSCSOAGU-UHFFFAOYSA-N
MW579.69 g/mol
LogP6.75
Rot. Bonds12

About 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one

2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one (PubChem CID 11613980) has the molecular formula C36H37NO6 and a molecular weight of 579.69 g/mol. Its IUPAC name is 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one.

Molecular Properties

Compound Name2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one
PubChem CID11613980
Molecular FormulaC36H37NO6
Molecular Weight579.69 g/mol
Exact Mass579.26
IUPAC Name2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one
SMILESCC(C)(C)NCC(O)COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)oc2c1
InChIInChI=1S/C36H37NO6/c1-36(2,3)37-21-28(38)24-42-29-14-15-32-33(39)20-34(43-35(32)19-29)27-16-30(40-22-25-10-6-4-7-11-25)18-31(17-27)41-23-26-12-8-5-9-13-26/h4-20,28,37-38H,21-24H2,1-3H3
InChIKeyKXYWDZHSCSOAGU-UHFFFAOYSA-N
XLogP6.75
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one?
The IUPAC name of 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one (CID 11613980) is 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one.
What is the SMILES notation for 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one?
The canonical SMILES for 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one is CC(C)(C)NCC(O)COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)oc2c1.
What is the InChIKey of 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one?
The InChIKey is KXYWDZHSCSOAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO6/c1-36(2,3)37-21-28(38)24-42-29-14-15-32-33(39)20-34(43-35(32)19-29)27-16-30(40-22-25-10-6-4-7-11-25)18-31(17-27)41-23-26-12-8-5-9-13-26/h4-20,28,37-38H,21-24H2,1-3H3.
What are the key properties of 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one?
2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one has a molecular weight of 579.69 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(phenylmethoxy)phenyl]-7-[3-(tert-butylamino)-2-hydroxypropoxy]chromen-4-one is sourced from PubChem (CID 11613980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).