ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate

C25H29Cl2NO5 — CID 100749916

IUPACethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1O[C@H](C)CC
InChIInChI=1S/C25H29Cl2NO5/c1-4-16(3)33-22-9-7-18(15-19(22)23(29)32-5-2)28-24(30)25(10-12-31-13-11-25)20-8-6-17(26)14-21(20)27/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,28,30)/t16-/m1/s1
InChIKeyPIUFBJASTUUURL-MRXNPFEDSA-N
MW494.42 g/mol
LogP6.03
Rot. Bonds8

About ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate

ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate (PubChem CID 100749916) has the molecular formula C25H29Cl2NO5 and a molecular weight of 494.42 g/mol. Its IUPAC name is ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
PubChem CID100749916
Molecular FormulaC25H29Cl2NO5
Molecular Weight494.42 g/mol
Exact Mass493.14
IUPAC Nameethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1O[C@H](C)CC
InChIInChI=1S/C25H29Cl2NO5/c1-4-16(3)33-22-9-7-18(15-19(22)23(29)32-5-2)28-24(30)25(10-12-31-13-11-25)20-8-6-17(26)14-21(20)27/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,28,30)/t16-/m1/s1
InChIKeyPIUFBJASTUUURL-MRXNPFEDSA-N
XLogP6.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]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

ethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749911
methyl 2-butan-2-yloxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 133229655
ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100667929
methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100749856
N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100686861
N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 133245793
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate
CID 100746593
ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate
CID 100743761
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate (CID 100749916) is ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1O[C@H](C)CC.
What is the InChIKey of ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate?
The InChIKey is PIUFBJASTUUURL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29Cl2NO5/c1-4-16(3)33-22-9-7-18(15-19(22)23(29)32-5-2)28-24(30)25(10-12-31-13-11-25)20-8-6-17(26)14-21(20)27/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,28,30)/t16-/m1/s1.
What are the key properties of ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate?
ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate has a molecular weight of 494.42 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate is sourced from PubChem (CID 100749916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).