4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one

C20H22ClNO2 — CID 23411148

IUPAC4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(Cc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C20H22ClNO2/c1-13-19(23)22(17-11-16(21)9-10-18(17)24-13)12-14-5-7-15(8-6-14)20(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyVFFXZYTUBWZZGT-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.95
Rot. Bonds2

About 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one

4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one (PubChem CID 23411148) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
PubChem CID23411148
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(Cc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C20H22ClNO2/c1-13-19(23)22(17-11-16(21)9-10-18(17)24-13)12-14-5-7-15(8-6-14)20(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyVFFXZYTUBWZZGT-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
6-chloro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 23411083
4-(2-aminoethyl)-6-tert-butyl-2-methyl-1,4-benzoxazin-3-one
CID 82142321
2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one
CID 126473442
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452316
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one (CID 23411148) is 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(Cl)cc2N(Cc2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is VFFXZYTUBWZZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-13-19(23)22(17-11-16(21)9-10-18(17)24-13)12-14-5-7-15(8-6-14)20(2,3)4/h5-11,13H,12H2,1-4H3.
What are the key properties of 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one?
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 343.85 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23411148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).