tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate

C20H23NO4 — CID 165145128

IUPACtert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
SMILESCc1ccc(OCc2cccc(NC(=O)OC(C)(C)C)c2)cc1C=O
InChIInChI=1S/C20H23NO4/c1-14-8-9-18(11-16(14)12-22)24-13-15-6-5-7-17(10-15)21-19(23)25-20(2,3)4/h5-12H,13H2,1-4H3,(H,21,23)
InChIKeyQCMCIQFFQINECM-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate

tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate (PubChem CID 165145128) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
PubChem CID165145128
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nametert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
SMILESCc1ccc(OCc2cccc(NC(=O)OC(C)(C)C)c2)cc1C=O
InChIInChI=1S/C20H23NO4/c1-14-8-9-18(11-16(14)12-22)24-13-15-6-5-7-17(10-15)21-19(23)25-20(2,3)4/h5-12H,13H2,1-4H3,(H,21,23)
InChIKeyQCMCIQFFQINECM-UHFFFAOYSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 165144990
tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate
CID 54733738
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate
CID 139940090
methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate
CID 139940086
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728
tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane
CID 171107648
[3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate
CID 18505769
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate (CID 165145128) is tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate is Cc1ccc(OCc2cccc(NC(=O)OC(C)(C)C)c2)cc1C=O.
What is the InChIKey of tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate?
The InChIKey is QCMCIQFFQINECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-8-9-18(11-16(14)12-22)24-13-15-6-5-7-17(10-15)21-19(23)25-20(2,3)4/h5-12H,13H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate?
tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate has a molecular weight of 341.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate is sourced from PubChem (CID 165145128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).