ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate

C25H31NO5 — CID 133229622

IUPACethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccccc3)CCOCC2)ccc1OC(C)CC
InChIInChI=1S/C25H31NO5/c1-4-18(3)31-22-12-11-20(17-21(22)23(27)30-5-2)26-24(28)25(13-15-29-16-14-25)19-9-7-6-8-10-19/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,26,28)
InChIKeyXEMLJIKIPINVPY-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.73
Rot. Bonds8

About ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate

ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate (PubChem CID 133229622) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
PubChem CID133229622
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Nameethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccccc3)CCOCC2)ccc1OC(C)CC
InChIInChI=1S/C25H31NO5/c1-4-18(3)31-22-12-11-20(17-21(22)23(27)30-5-2)26-24(28)25(13-15-29-16-14-25)19-9-7-6-8-10-19/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,26,28)
InChIKeyXEMLJIKIPINVPY-UHFFFAOYSA-N
XLogP4.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate with MolForge

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Related Compounds

ethyl 2-methoxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 100747803
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-4-phenyloxane-4-carboxamide
CID 100679396
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748343
methyl 2-butan-2-yloxy-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 133246498
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate
CID 100750107
methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749064
ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749916
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749911
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate
CID 100746593
N-[4-[(2S)-butan-2-yl]oxyphenyl]-4-phenyloxane-4-carboxamide
CID 94646439
N-(4-butan-2-yloxyphenyl)-4-phenyloxane-4-carboxamide
CID 133187943
methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100720246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate (CID 133229622) is ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate is CCOC(=O)c1cc(NC(=O)C2(c3ccccc3)CCOCC2)ccc1OC(C)CC.
What is the InChIKey of ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate?
The InChIKey is XEMLJIKIPINVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-4-18(3)31-22-12-11-20(17-21(22)23(27)30-5-2)26-24(28)25(13-15-29-16-14-25)19-9-7-6-8-10-19/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate?
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate has a molecular weight of 425.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate is sourced from PubChem (CID 133229622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).