ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate

C24H27Cl2NO5 — CID 100749887

IUPACethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(=O)OCC
InChIInChI=1S/C24H27Cl2NO5/c1-3-11-32-21-8-6-17(15-18(21)22(28)31-4-2)27-23(29)24(9-12-30-13-10-24)19-7-5-16(25)14-20(19)26/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,27,29)
InChIKeyCYTJDGLZCMMALJ-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.65
Rot. Bonds8

About ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate

ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate (PubChem CID 100749887) has the molecular formula C24H27Cl2NO5 and a molecular weight of 480.39 g/mol. Its IUPAC name is ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate.

Molecular Properties

Compound Nameethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
PubChem CID100749887
Molecular FormulaC24H27Cl2NO5
Molecular Weight480.39 g/mol
Exact Mass479.13
IUPAC Nameethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(=O)OCC
InChIInChI=1S/C24H27Cl2NO5/c1-3-11-32-21-8-6-17(15-18(21)22(28)31-4-2)27-23(29)24(9-12-30-13-10-24)19-7-5-16(25)14-20(19)26/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,27,29)
InChIKeyCYTJDGLZCMMALJ-UHFFFAOYSA-N
XLogP5.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate
CID 100743761
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-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100749856
ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749097
methyl 2-butan-2-yloxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 133229655
4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)oxane-4-carboxamide
CID 100686130
4-(2,4-dichlorophenyl)-N-(4-methoxy-3-methylphenyl)oxane-4-carboxamide
CID 95163453
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
N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100773065
N-(3-chloro-4-ethoxyphenyl)-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100668194

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate?
The IUPAC name of ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate (CID 100749887) is ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate.
What is the SMILES notation for ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate?
The canonical SMILES for ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate is CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate?
The InChIKey is CYTJDGLZCMMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO5/c1-3-11-32-21-8-6-17(15-18(21)22(28)31-4-2)27-23(29)24(9-12-30-13-10-24)19-7-5-16(25)14-20(19)26/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,27,29).
What are the key properties of ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate?
ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate has a molecular weight of 480.39 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate is sourced from PubChem (CID 100749887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).