N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide

C23H28N2O5 — CID 100680272

IUPACN-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C
InChIInChI=1S/C23H28N2O5/c1-4-17(3)30-21-10-7-19(15-16(21)2)24-22(26)23(11-13-29-14-12-23)18-5-8-20(9-6-18)25(27)28/h5-10,15,17H,4,11-14H2,1-3H3,(H,24,26)/t17-/m0/s1
InChIKeyPMWMOWVVXNPFPT-KRWDZBQOSA-N
MW412.49 g/mol
LogP4.77
Rot. Bonds7

About N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide

N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide (PubChem CID 100680272) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
PubChem CID100680272
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC NameN-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C
InChIInChI=1S/C23H28N2O5/c1-4-17(3)30-21-10-7-19(15-16(21)2)24-22(26)23(11-13-29-14-12-23)18-5-8-20(9-6-18)25(27)28/h5-10,15,17H,4,11-14H2,1-3H3,(H,24,26)/t17-/m0/s1
InChIKeyPMWMOWVVXNPFPT-KRWDZBQOSA-N
XLogP4.77
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-4-phenyloxane-4-carboxamide
CID 100679396
N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680217
N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680482
ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748146
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664966
N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 133179608
N-(3-methyl-4-propoxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659685
N-(4-butan-2-yloxy-3-methylphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 133187939
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-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683990

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide (CID 100680272) is N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide is CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide?
The InChIKey is PMWMOWVVXNPFPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-17(3)30-21-10-7-19(15-16(21)2)24-22(26)23(11-13-29-14-12-23)18-5-8-20(9-6-18)25(27)28/h5-10,15,17H,4,11-14H2,1-3H3,(H,24,26)/t17-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide?
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100680272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).