6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one

C34H23Cl3N2O4 — CID 44724602

IUPAC6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cc(-c4ccc(Cl)cc4)cc(-c4ccc5c(c4)OCCO5)n3)cc2N1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C34H23Cl3N2O4/c35-25-5-1-20(2-6-25)23-14-28(38-29(15-23)22-4-10-32-33(17-22)42-12-11-41-32)21-3-9-31-30(16-21)39(34(40)19-43-31)18-24-13-26(36)7-8-27(24)37/h1-10,13-17H,11-12,18-19H2
InChIKeyMUOMLPQLRGLYTC-UHFFFAOYSA-N
MW629.93 g/mol
LogP8.74
Rot. Bonds5

About 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one

6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 44724602) has the molecular formula C34H23Cl3N2O4 and a molecular weight of 629.93 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID44724602
Molecular FormulaC34H23Cl3N2O4
Molecular Weight629.93 g/mol
Exact Mass628.07
IUPAC Name6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cc(-c4ccc(Cl)cc4)cc(-c4ccc5c(c4)OCCO5)n3)cc2N1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C34H23Cl3N2O4/c35-25-5-1-20(2-6-25)23-14-28(38-29(15-23)22-4-10-32-33(17-22)42-12-11-41-32)21-3-9-31-30(16-21)39(34(40)19-43-31)18-24-13-26(36)7-8-27(24)37/h1-10,13-17H,11-12,18-19H2
InChIKeyMUOMLPQLRGLYTC-UHFFFAOYSA-N
XLogP8.74
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.93
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 44725030
4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724629
4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28695980
6-chloro-4-(naphthalen-1-ylmethyl)-1,4-benzoxazin-3-one
CID 23411070
ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44724583
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378
4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-6-(4-chlorophenyl)pyridine
CID 102071898
3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640203

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one (CID 44724602) is 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cc(-c4ccc(Cl)cc4)cc(-c4ccc5c(c4)OCCO5)n3)cc2N1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is MUOMLPQLRGLYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23Cl3N2O4/c35-25-5-1-20(2-6-25)23-14-28(38-29(15-23)22-4-10-32-33(17-22)42-12-11-41-32)21-3-9-31-30(16-21)39(34(40)19-43-31)18-24-13-26(36)7-8-27(24)37/h1-10,13-17H,11-12,18-19H2.
What are the key properties of 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one?
6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 629.93 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 44724602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).