(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone

C19H19Cl2NO3 — CID 11531003

IUPAC(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone
SMILESCC(C)(C)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2
InChIInChI=1S/C19H19Cl2NO3/c1-19(2,3)12-4-5-16-15(10-12)22(6-7-25-16)18(24)11-8-13(20)17(23)14(21)9-11/h4-5,8-10,23H,6-7H2,1-3H3
InChIKeyTWDBYIVPTVFVDC-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.04
Rot. Bonds1

About (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone

(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone (PubChem CID 11531003) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone
PubChem CID11531003
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone
SMILESCC(C)(C)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2
InChIInChI=1S/C19H19Cl2NO3/c1-19(2,3)12-4-5-16-15(10-12)22(6-7-25-16)18(24)11-8-13(20)17(23)14(21)9-11/h4-5,8-10,23H,6-7H2,1-3H3
InChIKeyTWDBYIVPTVFVDC-UHFFFAOYSA-N
XLogP5.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone?
The IUPAC name of (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone (CID 11531003) is (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone.
What is the SMILES notation for (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone?
The canonical SMILES for (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone is CC(C)(C)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.
What is the InChIKey of (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone?
The InChIKey is TWDBYIVPTVFVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-19(2,3)12-4-5-16-15(10-12)22(6-7-25-16)18(24)11-8-13(20)17(23)14(21)9-11/h4-5,8-10,23H,6-7H2,1-3H3.
What are the key properties of (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone?
(6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone has a molecular weight of 380.27 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone is sourced from PubChem (CID 11531003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).