N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide

C22H25ClN2O6 — CID 100680482

IUPACN-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
SMILESCOC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1Cl
InChIInChI=1S/C22H25ClN2O6/c1-15(14-29-2)31-20-8-5-17(13-19(20)23)24-21(26)22(9-11-30-12-10-22)16-3-6-18(7-4-16)25(27)28/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyCRGOKRHGDMAHQA-OAHLLOKOSA-N
MW448.90 g/mol
LogP4.35
Rot. Bonds8

About N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide

N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide (PubChem CID 100680482) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
PubChem CID100680482
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC NameN-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
SMILESCOC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1Cl
InChIInChI=1S/C22H25ClN2O6/c1-15(14-29-2)31-20-8-5-17(13-19(20)23)24-21(26)22(9-11-30-12-10-22)16-3-6-18(7-4-16)25(27)28/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyCRGOKRHGDMAHQA-OAHLLOKOSA-N
XLogP4.35
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 133245802
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide
CID 100681443
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680272
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-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680217
ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748146
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1-methoxycyclopentane-1-carboxamide
CID 100703459
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
CID 100708558
1-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 100789042
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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide?
The IUPAC name of N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide (CID 100680482) is N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide is COC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide?
The InChIKey is CRGOKRHGDMAHQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-15(14-29-2)31-20-8-5-17(13-19(20)23)24-21(26)22(9-11-30-12-10-22)16-3-6-18(7-4-16)25(27)28/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,26)/t15-/m1/s1.
What are the key properties of N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide?
N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide has a molecular weight of 448.90 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100680482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).