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

C23H28ClNO4 — CID 100681443

IUPACN-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide
SMILESCOC[C@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1Cl
InChIInChI=1S/C23H28ClNO4/c1-16-5-4-6-18(13-16)23(9-11-28-12-10-23)22(26)25-19-7-8-21(20(24)14-19)29-17(2)15-27-3/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyNEIJEQBTJLSIHO-KRWDZBQOSA-N
MW417.93 g/mol
LogP4.75
Rot. Bonds7

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

N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide (PubChem CID 100681443) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide
PubChem CID100681443
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC NameN-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide
SMILESCOC[C@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1Cl
InChIInChI=1S/C23H28ClNO4/c1-16-5-4-6-18(13-16)23(9-11-28-12-10-23)22(26)25-19-7-8-21(20(24)14-19)29-17(2)15-27-3/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyNEIJEQBTJLSIHO-KRWDZBQOSA-N
XLogP4.75
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680482
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
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748343
methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748319
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1-methoxycyclopentane-1-carboxamide
CID 100703459
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-4-phenyloxane-4-carboxamide
CID 100679396
N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100748445
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
CID 100708558
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100719723

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide?
The IUPAC name of N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide (CID 100681443) is N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide is COC[C@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide?
The InChIKey is NEIJEQBTJLSIHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-16-5-4-6-18(13-16)23(9-11-28-12-10-23)22(26)25-19-7-8-21(20(24)14-19)29-17(2)15-27-3/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,25,26)/t17-/m0/s1.
What are the key properties of N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide?
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide has a molecular weight of 417.93 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 100681443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).