propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate

C29H25Cl2NO6 — CID 95397297

IUPACpropyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(Cc2ccc(Cl)c(Cl)c2)C4)cc1
InChIInChI=1S/C29H25Cl2NO6/c1-3-12-35-29(34)19-5-7-20(8-6-19)38-27-17(2)37-28-21(26(27)33)9-11-25-22(28)15-32(16-36-25)14-18-4-10-23(30)24(31)13-18/h4-11,13H,3,12,14-16H2,1-2H3
InChIKeyHIKFFONTOWSTBJ-UHFFFAOYSA-N
MW554.43 g/mol
LogP7.12
Rot. Bonds7

About propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate

propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate (PubChem CID 95397297) has the molecular formula C29H25Cl2NO6 and a molecular weight of 554.43 g/mol. Its IUPAC name is propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
PubChem CID95397297
Molecular FormulaC29H25Cl2NO6
Molecular Weight554.43 g/mol
Exact Mass553.11
IUPAC Namepropyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(Cc2ccc(Cl)c(Cl)c2)C4)cc1
InChIInChI=1S/C29H25Cl2NO6/c1-3-12-35-29(34)19-5-7-20(8-6-19)38-27-17(2)37-28-21(26(27)33)9-11-25-22(28)15-32(16-36-25)14-18-4-10-23(30)24(31)13-18/h4-11,13H,3,12,14-16H2,1-2H3
InChIKeyHIKFFONTOWSTBJ-UHFFFAOYSA-N
XLogP7.12
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.43
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397308
ethyl 4-[[9-(2-methoxyethyl)-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 42570249
3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397374
propyl 4-[[9-(2-methoxyethyl)-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 42534440
methyl 4-[(2-methyl-4-oxo-9-propan-2-yl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl)oxy]benzoate
CID 42581941
methyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397350
3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399899
9-cyclopropyl-3-(4-methoxyphenoxy)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282434
[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398357
2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 162640914
propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 2009831
3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397372

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
The IUPAC name of propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate (CID 95397297) is propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate.
What is the SMILES notation for propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
The canonical SMILES for propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate is CCCOC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(Cc2ccc(Cl)c(Cl)c2)C4)cc1.
What is the InChIKey of propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
The InChIKey is HIKFFONTOWSTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2NO6/c1-3-12-35-29(34)19-5-7-20(8-6-19)38-27-17(2)37-28-21(26(27)33)9-11-25-22(28)15-32(16-36-25)14-18-4-10-23(30)24(31)13-18/h4-11,13H,3,12,14-16H2,1-2H3.
What are the key properties of propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate has a molecular weight of 554.43 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate is sourced from PubChem (CID 95397297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).