methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate

C19H19NO4 — CID 2880177

IUPACmethyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=CC(C)=NO)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-14(20-22)3-4-15-7-11-18(12-8-15)24-13-16-5-9-17(10-6-16)19(21)23-2/h3-12,22H,13H2,1-2H3
InChIKeyVQCROBOGESLLFS-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.92
Rot. Bonds6

About methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate

methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate (PubChem CID 2880177) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate
PubChem CID2880177
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=CC(C)=NO)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-14(20-22)3-4-15-7-11-18(12-8-15)24-13-16-5-9-17(10-6-16)19(21)23-2/h3-12,22H,13H2,1-2H3
InChIKeyVQCROBOGESLLFS-UHFFFAOYSA-N
XLogP3.92
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate 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-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 4-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7947254
methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973174
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 3978163
(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium
CID 11921634
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
methyl 4-[(4-propanoylphenoxy)methyl]benzoate
CID 877977
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6902718
(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
CID 87528511
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate (CID 2880177) is methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C=CC(C)=NO)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate?
The InChIKey is VQCROBOGESLLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-14(20-22)3-4-15-7-11-18(12-8-15)24-13-16-5-9-17(10-6-16)19(21)23-2/h3-12,22H,13H2,1-2H3.
What are the key properties of methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate?
methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 2880177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).