N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide

C22H24Cl3NO4 — CID 133245793

IUPACN-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
SMILESCOCC(C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1Cl
InChIInChI=1S/C22H24Cl3NO4/c1-14(13-28-2)30-20-6-4-16(12-19(20)25)26-21(27)22(7-9-29-10-8-22)17-5-3-15(23)11-18(17)24/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,27)
InChIKeyCLCPZRWGPTXZPE-UHFFFAOYSA-N
MW472.80 g/mol
LogP5.75
Rot. Bonds7

About N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide

N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide (PubChem CID 133245793) has the molecular formula C22H24Cl3NO4 and a molecular weight of 472.80 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
PubChem CID133245793
Molecular FormulaC22H24Cl3NO4
Molecular Weight472.80 g/mol
Exact Mass471.08
IUPAC NameN-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
SMILESCOCC(C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1Cl
InChIInChI=1S/C22H24Cl3NO4/c1-14(13-28-2)30-20-6-4-16(12-19(20)25)26-21(27)22(7-9-29-10-8-22)17-5-3-15(23)11-18(17)24/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,27)
InChIKeyCLCPZRWGPTXZPE-UHFFFAOYSA-N
XLogP5.75
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-methoxyphenyl)oxane-4-carboxamide
CID 133245802
methyl 2-butan-2-yloxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 133229655
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide
CID 100681443
N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680482
methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100749856
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749911
ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749916
4-(2,4-dichlorophenyl)-N-(4-methoxy-3-methylphenyl)oxane-4-carboxamide
CID 95163453
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1-methoxycyclopentane-1-carboxamide
CID 100703459
ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide (CID 133245793) is N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide is COCC(C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
The InChIKey is CLCPZRWGPTXZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3NO4/c1-14(13-28-2)30-20-6-4-16(12-19(20)25)26-21(27)22(7-9-29-10-8-22)17-5-3-15(23)11-18(17)24/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,27).
What are the key properties of N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide has a molecular weight of 472.80 g/mol, XLogP of 5.75, 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-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 133245793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).