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

C24H28FNO5 — CID 100749097

IUPACethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C(=O)OCC
InChIInChI=1S/C24H28FNO5/c1-3-13-31-21-10-9-19(16-20(21)22(27)30-4-2)26-23(28)24(11-14-29-15-12-24)17-5-7-18(25)8-6-17/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,28)
InChIKeyZGUVGBOAKGQTCF-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.48
Rot. Bonds8

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

ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate (PubChem CID 100749097) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate.

Molecular Properties

Compound Nameethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
PubChem CID100749097
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Nameethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C(=O)OCC
InChIInChI=1S/C24H28FNO5/c1-3-13-31-21-10-9-19(16-20(21)22(27)30-4-2)26-23(28)24(11-14-29-15-12-24)17-5-7-18(25)8-6-17/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,28)
InChIKeyZGUVGBOAKGQTCF-UHFFFAOYSA-N
XLogP4.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887
ethyl 2-methoxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 100747803
methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749064
ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748146
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680217
N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683972
methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748319
N-(4-butoxy-3-methylphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664950
ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 100763068
ethyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745600
methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748818

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate?
The IUPAC name of ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate (CID 100749097) is ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate.
What is the SMILES notation for ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate?
The canonical SMILES for ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate is CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate?
The InChIKey is ZGUVGBOAKGQTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-3-13-31-21-10-9-19(16-20(21)22(27)30-4-2)26-23(28)24(11-14-29-15-12-24)17-5-7-18(25)8-6-17/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,28).
What are the key properties of ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate?
ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate has a molecular weight of 429.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate is sourced from PubChem (CID 100749097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).