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

C21H15Cl2NO3 — CID 11596460

IUPAC(3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C21H15Cl2NO3/c22-16-10-15(11-17(23)20(16)25)21(26)24-8-9-27-19-7-6-14(12-18(19)24)13-4-2-1-3-5-13/h1-7,10-12,25H,8-9H2
InChIKeyUMSBNFMAWFRXDF-UHFFFAOYSA-N
MW400.26 g/mol
LogP5.41
Rot. Bonds2

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

(3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 11596460) has the molecular formula C21H15Cl2NO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID11596460
Molecular FormulaC21H15Cl2NO3
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Name(3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C21H15Cl2NO3/c22-16-10-15(11-17(23)20(16)25)21(26)24-8-9-27-19-7-6-14(12-18(19)24)13-4-2-1-3-5-13/h1-7,10-12,25H,8-9H2
InChIKeyUMSBNFMAWFRXDF-UHFFFAOYSA-N
XLogP5.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 11596460) is (3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(-c3ccccc3)cc21.
What is the InChIKey of (3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is UMSBNFMAWFRXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3/c22-16-10-15(11-17(23)20(16)25)21(26)24-8-9-27-19-7-6-14(12-18(19)24)13-4-2-1-3-5-13/h1-7,10-12,25H,8-9H2.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
(3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 400.26 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-hydroxyphenyl)-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 11596460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).