2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride

C17H16ClNO3 — CID 85386598

IUPAC2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride
SMILESCc1ccc(C)c(OCc2ccccc2C(=O)C(Cl)=NO)c1
InChIInChI=1S/C17H16ClNO3/c1-11-7-8-12(2)15(9-11)22-10-13-5-3-4-6-14(13)16(20)17(18)19-21/h3-9,21H,10H2,1-2H3
InChIKeyKEZRDMKOUGHWLE-UHFFFAOYSA-N
MW317.77 g/mol
LogP4.09
Rot. Bonds5

About 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride

2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride (PubChem CID 85386598) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride
PubChem CID85386598
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride
SMILESCc1ccc(C)c(OCc2ccccc2C(=O)C(Cl)=NO)c1
InChIInChI=1S/C17H16ClNO3/c1-11-7-8-12(2)15(9-11)22-10-13-5-3-4-6-14(13)16(20)17(18)19-21/h3-9,21H,10H2,1-2H3
InChIKeyKEZRDMKOUGHWLE-UHFFFAOYSA-N
XLogP4.09
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 139703547
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-ethoxyiminoacetamide
CID 74017841
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetohydrazide
CID 86584675
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride
CID 22878398
2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113514
2-[[2-(diiodomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113511
N'-hydroxy-2-[(2-methoxy-4-methylphenoxy)methyl]benzenecarboximidamide
CID 24704473
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-(1,3-dioxolan-2-yl)-N-methoxymethanimine
CID 54072231

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride?
The IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride (CID 85386598) is 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride?
The canonical SMILES for 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride is Cc1ccc(C)c(OCc2ccccc2C(=O)C(Cl)=NO)c1.
What is the InChIKey of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride?
The InChIKey is KEZRDMKOUGHWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11-7-8-12(2)15(9-11)22-10-13-5-3-4-6-14(13)16(20)17(18)19-21/h3-9,21H,10H2,1-2H3.
What are the key properties of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride?
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride has a molecular weight of 317.77 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride is sourced from PubChem (CID 85386598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).