[3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate

C18H19NO4 — CID 57083232

IUPAC[3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate
SMILESC=C(NOC)C(=O)Oc1cccc(COc2ccccc2C)c1
InChIInChI=1S/C18H19NO4/c1-13-7-4-5-10-17(13)22-12-15-8-6-9-16(11-15)23-18(20)14(2)19-21-3/h4-11,19H,2,12H2,1,3H3
InChIKeyWQFZYTKNZTZLJR-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.14
Rot. Bonds7

About [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate

[3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate (PubChem CID 57083232) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate.

Molecular Properties

Compound Name[3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate
PubChem CID57083232
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate
SMILESC=C(NOC)C(=O)Oc1cccc(COc2ccccc2C)c1
InChIInChI=1S/C18H19NO4/c1-13-7-4-5-10-17(13)22-12-15-8-6-9-16(11-15)23-18(20)14(2)19-21-3/h4-11,19H,2,12H2,1,3H3
InChIKeyWQFZYTKNZTZLJR-UHFFFAOYSA-N
XLogP3.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate?
The IUPAC name of [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate (CID 57083232) is [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate.
What is the SMILES notation for [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate?
The canonical SMILES for [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate is C=C(NOC)C(=O)Oc1cccc(COc2ccccc2C)c1.
What is the InChIKey of [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate?
The InChIKey is WQFZYTKNZTZLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-7-4-5-10-17(13)22-12-15-8-6-9-16(11-15)23-18(20)14(2)19-21-3/h4-11,19H,2,12H2,1,3H3.
What are the key properties of [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate?
[3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate has a molecular weight of 313.35 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylphenoxy)methyl]phenyl] 2-(methoxyamino)prop-2-enoate is sourced from PubChem (CID 57083232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).