[2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate

C21H25NO4 — CID 56986632

IUPAC[2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate
SMILESC=C(NOC)C(=O)Oc1ccccc1COc1ccccc1C(C)CC
InChIInChI=1S/C21H25NO4/c1-5-15(2)18-11-7-9-13-20(18)25-14-17-10-6-8-12-19(17)26-21(23)16(3)22-24-4/h6-13,15,22H,3,5,14H2,1-2,4H3
InChIKeyCYBNXDFDSCLSPB-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.35
Rot. Bonds9

About [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate

[2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate (PubChem CID 56986632) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate
PubChem CID56986632
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate
SMILESC=C(NOC)C(=O)Oc1ccccc1COc1ccccc1C(C)CC
InChIInChI=1S/C21H25NO4/c1-5-15(2)18-11-7-9-13-20(18)25-14-17-10-6-8-12-19(17)26-21(23)16(3)22-24-4/h6-13,15,22H,3,5,14H2,1-2,4H3
InChIKeyCYBNXDFDSCLSPB-UHFFFAOYSA-N
XLogP4.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-butan-2-ylphenoxy)methyl]thiophene-2-carbohydrazide
CID 63640538
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
2-[(2-butan-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 103066748
methyl 4-(2-butan-2-ylphenoxy)-2-(methylamino)butanoate
CID 63041617
(2-butan-2-ylphenyl) N-methylcarbamate
CID 19588
ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate
CID 60644082
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide
CID 56807746
[2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] methyl carbonate
CID 122649872
N-(2-aminoethyl)-2-(2-butan-2-ylphenoxy)acetamide
CID 61207891
3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
CID 43350156
benzyl N-[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamate
CID 4935783
(2-butan-2-ylphenyl) 2,3-dihydroxypropanoate
CID 129186368

Frequently Asked Questions

What is the IUPAC name of [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate?
The IUPAC name of [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate (CID 56986632) is [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate.
What is the SMILES notation for [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate?
The canonical SMILES for [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate is C=C(NOC)C(=O)Oc1ccccc1COc1ccccc1C(C)CC.
What is the InChIKey of [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate?
The InChIKey is CYBNXDFDSCLSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-15(2)18-11-7-9-13-20(18)25-14-17-10-6-8-12-19(17)26-21(23)16(3)22-24-4/h6-13,15,22H,3,5,14H2,1-2,4H3.
What are the key properties of [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate?
[2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate has a molecular weight of 355.43 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-butan-2-ylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate is sourced from PubChem (CID 56986632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).