(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone

C19H20ClNO2 — CID 5149927

IUPAC(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone
SMILESCC(C)(C)C1COc2ccccc2N1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H20ClNO2/c1-19(2,3)17-12-23-16-11-7-6-10-15(16)21(17)18(22)13-8-4-5-9-14(13)20/h4-11,17H,12H2,1-3H3
InChIKeyBPQCMOJWXJHOQO-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.79
Rot. Bonds1

About (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone

(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone (PubChem CID 5149927) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone
PubChem CID5149927
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone
SMILESCC(C)(C)C1COc2ccccc2N1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H20ClNO2/c1-19(2,3)17-12-23-16-11-7-6-10-15(16)21(17)18(22)13-8-4-5-9-14(13)20/h4-11,17H,12H2,1-3H3
InChIKeyBPQCMOJWXJHOQO-UHFFFAOYSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[2-(methylamino)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132257265
1-(3-Chlorophenyl)-4-(4-ethoxybenzoyl)piperazine
CID 597213
4-(4-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1088409
4-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 5295598
2-(4-Chlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 873977
2-Methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
(4-Chlorophenyl)(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)methanone
CID 3457106
[3-(tert-butyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl](2-methylphenyl)methanone
CID 3554908
4-chloro-N-[4-(2-ethoxyanilino)-4-oxobutyl]benzamide
CID 4857924
2-Chloro-4,5-difluoro-N-[4-(2-morpholin-4-yl-2-oxo-ethoxy)-phenyl]-benzamide
CID 600466
4-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 649246
4-(2-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 655620

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone?
The IUPAC name of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone (CID 5149927) is (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone.
What is the SMILES notation for (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone?
The canonical SMILES for (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone is CC(C)(C)C1COc2ccccc2N1C(=O)c1ccccc1Cl.
What is the InChIKey of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone?
The InChIKey is BPQCMOJWXJHOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-19(2,3)17-12-23-16-11-7-6-10-15(16)21(17)18(22)13-8-4-5-9-14(13)20/h4-11,17H,12H2,1-3H3.
What are the key properties of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone?
(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone has a molecular weight of 329.83 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-chlorophenyl)methanone is sourced from PubChem (CID 5149927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).