7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one

C22H19NO5 — CID 163040188

IUPAC7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one
SMILESCOc1cc(-c2coc3cc(O)ccc3c2=O)c(CC=C(C)C)c2ocnc12
InChIInChI=1S/C22H19NO5/c1-12(2)4-6-14-16(9-19(26-3)20-22(14)28-11-23-20)17-10-27-18-8-13(24)5-7-15(18)21(17)25/h4-5,7-11,24H,6H2,1-3H3
InChIKeyCFSQZQLDDFQJJS-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.82
Rot. Bonds4

About 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one

7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one (PubChem CID 163040188) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one
PubChem CID163040188
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one
SMILESCOc1cc(-c2coc3cc(O)ccc3c2=O)c(CC=C(C)C)c2ocnc12
InChIInChI=1S/C22H19NO5/c1-12(2)4-6-14-16(9-19(26-3)20-22(14)28-11-23-20)17-10-27-18-8-13(24)5-7-15(18)21(17)25/h4-5,7-11,24H,6H2,1-3H3
InChIKeyCFSQZQLDDFQJJS-UHFFFAOYSA-N
XLogP4.82
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one?
The IUPAC name of 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one (CID 163040188) is 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one?
The canonical SMILES for 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one is COc1cc(-c2coc3cc(O)ccc3c2=O)c(CC=C(C)C)c2ocnc12.
What is the InChIKey of 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one?
The InChIKey is CFSQZQLDDFQJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-12(2)4-6-14-16(9-19(26-3)20-22(14)28-11-23-20)17-10-27-18-8-13(24)5-7-15(18)21(17)25/h4-5,7-11,24H,6H2,1-3H3.
What are the key properties of 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one?
7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one has a molecular weight of 377.40 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[4-methoxy-7-(3-methylbut-2-enyl)-1,3-benzoxazol-6-yl]chromen-4-one is sourced from PubChem (CID 163040188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).