2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one

C23H27NO4 — CID 25400595

IUPAC2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccc(C(C)C)cc3C(C)C)nc2cc1OC
InChIInChI=1S/C23H27NO4/c1-7-27-21-11-18-19(12-20(21)26-6)24-22(28-23(18)25)16-9-8-15(13(2)3)10-17(16)14(4)5/h8-14H,7H2,1-6H3
InChIKeyPAOGPONYKUTTHZ-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.51
Rot. Bonds6

About 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one

2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one (PubChem CID 25400595) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
PubChem CID25400595
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccc(C(C)C)cc3C(C)C)nc2cc1OC
InChIInChI=1S/C23H27NO4/c1-7-27-21-11-18-19(12-20(21)26-6)24-22(28-23(18)25)16-9-8-15(13(2)3)10-17(16)14(4)5/h8-14H,7H2,1-6H3
InChIKeyPAOGPONYKUTTHZ-UHFFFAOYSA-N
XLogP5.51
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one (CID 25400595) is 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one is CCOc1cc2c(=O)oc(-c3ccc(C(C)C)cc3C(C)C)nc2cc1OC.
What is the InChIKey of 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one?
The InChIKey is PAOGPONYKUTTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-7-27-21-11-18-19(12-20(21)26-6)24-22(28-23(18)25)16-9-8-15(13(2)3)10-17(16)14(4)5/h8-14H,7H2,1-6H3.
What are the key properties of 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one?
2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one has a molecular weight of 381.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 25400595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).