2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate

C17H17NO4 — CID 121284156

IUPAC2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate
SMILESCNC(=O)OCCOc1cccc(-c2cccc(C=O)c2)c1
InChIInChI=1S/C17H17NO4/c1-18-17(20)22-9-8-21-16-7-3-6-15(11-16)14-5-2-4-13(10-14)12-19/h2-7,10-12H,8-9H2,1H3,(H,18,20)
InChIKeyBTBNYXDATWRMAD-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.90
Rot. Bonds6

About 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate

2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate (PubChem CID 121284156) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate
PubChem CID121284156
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate
SMILESCNC(=O)OCCOc1cccc(-c2cccc(C=O)c2)c1
InChIInChI=1S/C17H17NO4/c1-18-17(20)22-9-8-21-16-7-3-6-15(11-16)14-5-2-4-13(10-14)12-19/h2-7,10-12H,8-9H2,1H3,(H,18,20)
InChIKeyBTBNYXDATWRMAD-UHFFFAOYSA-N
XLogP2.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.90
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'}

Analyze 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate 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

methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
2-[3-(3-methylphenyl)phenoxy]ethyl prop-2-enoate
CID 70425725
3-butoxybenzaldehyde;ethane
CID 91380350
N-[2-(3-formylphenoxy)ethyl]-N-methylacetamide
CID 82037059
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-[2-(2-methylphenoxy)ethoxy]benzaldehyde
CID 2295834
methyl 3-[4-(3-formylphenyl)phenyl]propanoate
CID 88941399
methanamine;3-(2-oxoethoxy)benzaldehyde
CID 169139038
[3-(4-formylphenyl)phenyl] acetate
CID 86180211

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate?
The IUPAC name of 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate (CID 121284156) is 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate?
The canonical SMILES for 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate is CNC(=O)OCCOc1cccc(-c2cccc(C=O)c2)c1.
What is the InChIKey of 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate?
The InChIKey is BTBNYXDATWRMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-18-17(20)22-9-8-21-16-7-3-6-15(11-16)14-5-2-4-13(10-14)12-19/h2-7,10-12H,8-9H2,1H3,(H,18,20).
What are the key properties of 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate?
2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate has a molecular weight of 299.33 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate is sourced from PubChem (CID 121284156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).