methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate

C24H28FNO5 — CID 100749064

IUPACmethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C24H28FNO5/c1-4-16(2)31-21-10-9-19(15-20(21)22(27)29-3)26-23(28)24(11-13-30-14-12-24)17-5-7-18(25)8-6-17/h5-10,15-16H,4,11-14H2,1-3H3,(H,26,28)/t16-/m0/s1
InChIKeyJVZUQOSBNOWLSK-INIZCTEOSA-N
MW429.49 g/mol
LogP4.48
Rot. Bonds7

About methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate

methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate (PubChem CID 100749064) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
PubChem CID100749064
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Namemethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C24H28FNO5/c1-4-16(2)31-21-10-9-19(15-20(21)22(27)29-3)26-23(28)24(11-13-30-14-12-24)17-5-7-18(25)8-6-17/h5-10,15-16H,4,11-14H2,1-3H3,(H,26,28)/t16-/m0/s1
InChIKeyJVZUQOSBNOWLSK-INIZCTEOSA-N
XLogP4.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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

Analyze methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate
CID 100750107
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748343
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100720246
methyl 2-butan-2-yloxy-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 133246498
methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100747453
methyl 2-butan-2-yloxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 133229655
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683990
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664966
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-4-phenyloxane-4-carboxamide
CID 100679396
ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749097
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680272

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate (CID 100749064) is methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate is CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate?
The InChIKey is JVZUQOSBNOWLSK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-4-16(2)31-21-10-9-19(15-20(21)22(27)29-3)26-23(28)24(11-13-30-14-12-24)17-5-7-18(25)8-6-17/h5-10,15-16H,4,11-14H2,1-3H3,(H,26,28)/t16-/m0/s1.
What are the key properties of methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate?
methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate has a molecular weight of 429.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate is sourced from PubChem (CID 100749064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).