1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one

C18H18N2O3 — CID 71376113

IUPAC1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one
SMILESCOc1ccc(CCC(=O)C=[N+]=[N-])cc1OCc1ccccc1
InChIInChI=1S/C18H18N2O3/c1-22-17-10-8-14(7-9-16(21)12-20-19)11-18(17)23-13-15-5-3-2-4-6-15/h2-6,8,10-12H,7,9,13H2,1H3
InChIKeyKAGKSNYEDIACQZ-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.08
Rot. Bonds8

About 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one

1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one (PubChem CID 71376113) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one
PubChem CID71376113
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one
SMILESCOc1ccc(CCC(=O)C=[N+]=[N-])cc1OCc1ccccc1
InChIInChI=1S/C18H18N2O3/c1-22-17-10-8-14(7-9-16(21)12-20-19)11-18(17)23-13-15-5-3-2-4-6-15/h2-6,8,10-12H,7,9,13H2,1H3
InChIKeyKAGKSNYEDIACQZ-UHFFFAOYSA-N
XLogP3.08
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one 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-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one
CID 137099066
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
2-(4-methoxy-3-phenylmethoxyphenyl)-N,N-dimethylethanamine
CID 18986890
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
(4-methoxy-3-phenylmethoxyphenyl)carbamic acid
CID 155170089
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377

Frequently Asked Questions

What is the IUPAC name of 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one?
The IUPAC name of 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one (CID 71376113) is 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one.
What is the SMILES notation for 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one?
The canonical SMILES for 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one is COc1ccc(CCC(=O)C=[N+]=[N-])cc1OCc1ccccc1.
What is the InChIKey of 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one?
The InChIKey is KAGKSNYEDIACQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-22-17-10-8-14(7-9-16(21)12-20-19)11-18(17)23-13-15-5-3-2-4-6-15/h2-6,8,10-12H,7,9,13H2,1H3.
What are the key properties of 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one?
1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one has a molecular weight of 310.35 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one is sourced from PubChem (CID 71376113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).