[4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C20H14Cl2N2O3 — CID 71452077

IUPAC[4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCOc2ccccc21
InChIInChI=1S/C20H14Cl2N2O3/c21-13-5-6-15(22)19(11-13)27-17-7-8-23-12-14(17)20(25)24-9-10-26-18-4-2-1-3-16(18)24/h1-8,11-12H,9-10H2
InChIKeyUBWMCRNMTIYMMA-UHFFFAOYSA-N
MW401.25 g/mol
LogP5.22
Rot. Bonds3

About [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 71452077) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID71452077
Molecular FormulaC20H14Cl2N2O3
Molecular Weight401.25 g/mol
Exact Mass400.04
IUPAC Name[4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCOc2ccccc21
InChIInChI=1S/C20H14Cl2N2O3/c21-13-5-6-15(22)19(11-13)27-17-7-8-23-12-14(17)20(25)24-9-10-26-18-4-2-1-3-16(18)24/h1-8,11-12H,9-10H2
InChIKeyUBWMCRNMTIYMMA-UHFFFAOYSA-N
XLogP5.22
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.25
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 71452077) is [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCOc2ccccc21.
What is the InChIKey of [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is UBWMCRNMTIYMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3/c21-13-5-6-15(22)19(11-13)27-17-7-8-23-12-14(17)20(25)24-9-10-26-18-4-2-1-3-16(18)24/h1-8,11-12H,9-10H2.
What are the key properties of [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 401.25 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 71452077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).