(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C22H17Cl2NO3 — CID 69231691

IUPAC(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1CCOc2ccccc21
InChIInChI=1S/C22H17Cl2NO3/c23-17-12-16(13-18(24)21(17)28-14-15-6-2-1-3-7-15)22(26)25-10-11-27-20-9-5-4-8-19(20)25/h1-9,12-13H,10-11,14H2
InChIKeyGKZBNTSEPOQYDG-UHFFFAOYSA-N
MW414.29 g/mol
LogP5.61
Rot. Bonds4

About (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 69231691) has the molecular formula C22H17Cl2NO3 and a molecular weight of 414.29 g/mol. Its IUPAC name is (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID69231691
Molecular FormulaC22H17Cl2NO3
Molecular Weight414.29 g/mol
Exact Mass413.06
IUPAC Name(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1CCOc2ccccc21
InChIInChI=1S/C22H17Cl2NO3/c23-17-12-16(13-18(24)21(17)28-14-15-6-2-1-3-7-15)22(26)25-10-11-27-20-9-5-4-8-19(20)25/h1-9,12-13H,10-11,14H2
InChIKeyGKZBNTSEPOQYDG-UHFFFAOYSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 69231691) is (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is O=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1CCOc2ccccc21.
What is the InChIKey of (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is GKZBNTSEPOQYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO3/c23-17-12-16(13-18(24)21(17)28-14-15-6-2-1-3-7-15)22(26)25-10-11-27-20-9-5-4-8-19(20)25/h1-9,12-13H,10-11,14H2.
What are the key properties of (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 414.29 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 69231691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).