4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide

C24H30ClNO3 — CID 100685136

IUPAC4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
SMILESCc1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc(C)c1OCC(C)C
InChIInChI=1S/C24H30ClNO3/c1-16(2)15-29-22-17(3)13-19(14-18(22)4)26-23(27)24(9-11-28-12-10-24)20-7-5-6-8-21(20)25/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,27)
InChIKeyQMIGBGORFAANJT-UHFFFAOYSA-N
MW415.96 g/mol
LogP5.68
Rot. Bonds6

About 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide

4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide (PubChem CID 100685136) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
PubChem CID100685136
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
SMILESCc1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc(C)c1OCC(C)C
InChIInChI=1S/C24H30ClNO3/c1-16(2)15-29-22-17(3)13-19(14-18(22)4)26-23(27)24(9-11-28-12-10-24)20-7-5-6-8-21(20)25/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,27)
InChIKeyQMIGBGORFAANJT-UHFFFAOYSA-N
XLogP5.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
4-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119240489
5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119255383
N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide
CID 86897484
N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 100661111
4-(2-fluorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100682348
methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100749856
1-(2,4-dichlorophenyl)-N-(4-ethoxy-3,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 100668010
4-(4-chlorophenyl)-N-(3,5-dimethyl-4-propoxyphenyl)oxane-4-carboxamide
CID 100685928
4-(2-chlorophenyl)-N-(3-cyano-4-ethoxyphenyl)oxane-4-carboxamide
CID 100749425
1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100747004
4-(2-chlorophenyl)-N-(4-propan-2-yloxynaphthalen-1-yl)oxane-4-carboxamide
CID 100749545

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide (CID 100685136) is 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide is Cc1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc(C)c1OCC(C)C.
What is the InChIKey of 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide?
The InChIKey is QMIGBGORFAANJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-16(2)15-29-22-17(3)13-19(14-18(22)4)26-23(27)24(9-11-28-12-10-24)20-7-5-6-8-21(20)25/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,27).
What are the key properties of 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide?
4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide has a molecular weight of 415.96 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 100685136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).