tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate

C24H31NO4 — CID 58082958

IUPACtert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate
SMILESCc1cc(OCCCNC(=O)OC(C)(C)C)cc(C)c1-c1cccc(C=O)c1C
InChIInChI=1S/C24H31NO4/c1-16-13-20(28-12-8-11-25-23(27)29-24(4,5)6)14-17(2)22(16)21-10-7-9-19(15-26)18(21)3/h7,9-10,13-15H,8,11-12H2,1-6H3,(H,25,27)
InChIKeyDMBVJYJXEHACMY-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate

tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate (PubChem CID 58082958) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate
PubChem CID58082958
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate
SMILESCc1cc(OCCCNC(=O)OC(C)(C)C)cc(C)c1-c1cccc(C=O)c1C
InChIInChI=1S/C24H31NO4/c1-16-13-20(28-12-8-11-25-23(27)29-24(4,5)6)14-17(2)22(16)21-10-7-9-19(15-26)18(21)3/h7,9-10,13-15H,8,11-12H2,1-6H3,(H,25,27)
InChIKeyDMBVJYJXEHACMY-UHFFFAOYSA-N
XLogP5.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate
CID 58083007
tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate
CID 141233655
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate
CID 166453871
tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
CID 156905544
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540
2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate
CID 21191127
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate (CID 58082958) is tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate is Cc1cc(OCCCNC(=O)OC(C)(C)C)cc(C)c1-c1cccc(C=O)c1C.
What is the InChIKey of tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate?
The InChIKey is DMBVJYJXEHACMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-16-13-20(28-12-8-11-25-23(27)29-24(4,5)6)14-17(2)22(16)21-10-7-9-19(15-26)18(21)3/h7,9-10,13-15H,8,11-12H2,1-6H3,(H,25,27).
What are the key properties of tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate?
tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate is sourced from PubChem (CID 58082958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).