2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one

C20H23NO4 — CID 82154112

IUPAC2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2c(cc(CO)cc2OCc2ccccc2)NC1=O
InChIInChI=1S/C20H23NO4/c1-3-20(4-2)19(23)21-16-10-15(12-22)11-17(18(16)25-20)24-13-14-8-6-5-7-9-14/h5-11,22H,3-4,12-13H2,1-2H3,(H,21,23)
InChIKeyXBBQRCLPRUOVAU-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.65
Rot. Bonds6

About 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one

2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one (PubChem CID 82154112) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one
PubChem CID82154112
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2c(cc(CO)cc2OCc2ccccc2)NC1=O
InChIInChI=1S/C20H23NO4/c1-3-20(4-2)19(23)21-16-10-15(12-22)11-17(18(16)25-20)24-13-14-8-6-5-7-9-14/h5-11,22H,3-4,12-13H2,1-2H3,(H,21,23)
InChIKeyXBBQRCLPRUOVAU-UHFFFAOYSA-N
XLogP3.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one
CID 82154072
4-ethyl-6-(hydroxymethyl)-2-methyl-8-phenylmethoxy-1,4-benzoxazin-3-one
CID 82156068
(7-phenylmethoxy-1,3-benzodioxol-5-yl)methanol
CID 91828142
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
(4-chloro-3-phenylmethoxyphenyl)methanol
CID 66724752
(3-chloro-4-fluoro-5-phenylmethoxyphenyl)methanol
CID 164895501
2-[2-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-3-phenylmethoxyphenoxy]acetic acid
CID 102255892
(5,6-difluoro-4-phenylmethoxynaphthalen-2-yl)methanol
CID 169228106
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
4-(methoxymethyl)-1-methyl-2-phenylmethoxybenzene;phenylmethanol
CID 159469456
(3-phenyl-4-phenylmethoxyphenyl)methanol
CID 164896135
[3,5-difluoro-4-(4-phenylmethoxyphenyl)phenyl]methanol;ethanol
CID 70007811

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one (CID 82154112) is 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one is CCC1(CC)Oc2c(cc(CO)cc2OCc2ccccc2)NC1=O.
What is the InChIKey of 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is XBBQRCLPRUOVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-20(4-2)19(23)21-16-10-15(12-22)11-17(18(16)25-20)24-13-14-8-6-5-7-9-14/h5-11,22H,3-4,12-13H2,1-2H3,(H,21,23).
What are the key properties of 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one?
2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 341.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82154112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).