methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate

C24H27Cl2NO5 — CID 100749856

IUPACmethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1OCC(C)C
InChIInChI=1S/C24H27Cl2NO5/c1-15(2)14-32-21-7-5-17(13-18(21)22(28)30-3)27-23(29)24(8-10-31-11-9-24)19-6-4-16(25)12-20(19)26/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,27,29)
InChIKeyCADGJQVQZGDBOR-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.50
Rot. Bonds7

About methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate

methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate (PubChem CID 100749856) has the molecular formula C24H27Cl2NO5 and a molecular weight of 480.39 g/mol. Its IUPAC name is methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
PubChem CID100749856
Molecular FormulaC24H27Cl2NO5
Molecular Weight480.39 g/mol
Exact Mass479.13
IUPAC Namemethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1OCC(C)C
InChIInChI=1S/C24H27Cl2NO5/c1-15(2)14-32-21-7-5-17(13-18(21)22(28)30-3)27-23(29)24(8-10-31-11-9-24)19-6-4-16(25)12-20(19)26/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,27,29)
InChIKeyCADGJQVQZGDBOR-UHFFFAOYSA-N
XLogP5.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

methyl 2-butan-2-yloxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 133229655
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887
N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 133245793
N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100686861
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749911
ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749916
methyl 5-[[1-(2,4-dichlorophenyl)cyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100747148
4-(2,4-dichlorophenyl)-N-(4-methoxy-3-methylphenyl)oxane-4-carboxamide
CID 95163453
4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)oxane-4-carboxamide
CID 100686130
methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748818
4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 100784348

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate?
The IUPAC name of methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate (CID 100749856) is methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate?
The canonical SMILES for methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate is COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1OCC(C)C.
What is the InChIKey of methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate?
The InChIKey is CADGJQVQZGDBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO5/c1-15(2)14-32-21-7-5-17(13-18(21)22(28)30-3)27-23(29)24(8-10-31-11-9-24)19-6-4-16(25)12-20(19)26/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,27,29).
What are the key properties of methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate?
methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate has a molecular weight of 480.39 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate is sourced from PubChem (CID 100749856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).