5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one

C27H22O5 — CID 135026810

IUPAC5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one
SMILESC#CC(C)(C)Oc1cc(O)c2c(=O)c(OCc3ccccc3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C27H22O5/c1-4-27(2,3)32-20-15-21(28)23-22(16-20)31-25(19-13-9-6-10-14-19)26(24(23)29)30-17-18-11-7-5-8-12-18/h1,5-16,28H,17H2,2-3H3
InChIKeyRSSSDAKXXYFILO-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.54
Rot. Bonds6

About 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one

5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one (PubChem CID 135026810) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one
PubChem CID135026810
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Name5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one
SMILESC#CC(C)(C)Oc1cc(O)c2c(=O)c(OCc3ccccc3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C27H22O5/c1-4-27(2,3)32-20-15-21(28)23-22(16-20)31-25(19-13-9-6-10-14-19)26(24(23)29)30-17-18-11-7-5-8-12-18/h1,5-16,28H,17H2,2-3H3
InChIKeyRSSSDAKXXYFILO-UHFFFAOYSA-N
XLogP5.54
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-7-phenylmethoxychromen-4-one
CID 91601169
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
7-[2-(diethylamino)ethoxy]-5-hydroxy-3-methoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688417
2-(3-methylphenyl)-3-phenylmethoxychromen-4-one
CID 175470082
6,8-dihydroxy-2-(4-methoxyphenyl)-3-phenylmethoxychromen-4-one
CID 171935468

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one?
The IUPAC name of 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one (CID 135026810) is 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one.
What is the SMILES notation for 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one?
The canonical SMILES for 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one is C#CC(C)(C)Oc1cc(O)c2c(=O)c(OCc3ccccc3)c(-c3ccccc3)oc2c1.
What is the InChIKey of 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one?
The InChIKey is RSSSDAKXXYFILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-4-27(2,3)32-20-15-21(28)23-22(16-20)31-25(19-13-9-6-10-14-19)26(24(23)29)30-17-18-11-7-5-8-12-18/h1,5-16,28H,17H2,2-3H3.
What are the key properties of 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one?
5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one has a molecular weight of 426.47 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one is sourced from PubChem (CID 135026810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).