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

C19H20ClNO2 — CID 5149984

IUPAC(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone
SMILESCC(C)(C)C1COc2ccccc2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO2/c1-19(2,3)17-12-23-16-10-5-4-9-15(16)21(17)18(22)13-7-6-8-14(20)11-13/h4-11,17H,12H2,1-3H3
InChIKeyVASIBLKLOJMDAS-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.79
Rot. Bonds1

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

(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone (PubChem CID 5149984) 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)-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone
PubChem CID5149984
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone
SMILESCC(C)(C)C1COc2ccccc2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO2/c1-19(2,3)17-12-23-16-10-5-4-9-15(16)21(17)18(22)13-7-6-8-14(20)11-13/h4-11,17H,12H2,1-3H3
InChIKeyVASIBLKLOJMDAS-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-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 132247311
N-[3-[2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]ethoxy]phenyl]acetamide
CID 132247312
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[3-(methylamino)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132256760
(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-(3-Chlorophenyl)piperazin-1-yl)(2-ethoxyphenyl)methanone
CID 871395
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
N,N-Dibutyl-3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-benzamide
CID 11798397
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

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone?
The IUPAC name of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone (CID 5149984) is (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone.
What is the SMILES notation for (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone?
The canonical SMILES for (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone is CC(C)(C)C1COc2ccccc2N1C(=O)c1cccc(Cl)c1.
What is the InChIKey of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone?
The InChIKey is VASIBLKLOJMDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-19(2,3)17-12-23-16-10-5-4-9-15(16)21(17)18(22)13-7-6-8-14(20)11-13/h4-11,17H,12H2,1-3H3.
What are the key properties of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-chlorophenyl)methanone?
(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-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)-(3-chlorophenyl)methanone is sourced from PubChem (CID 5149984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).