[4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate

C17H17NO3 — CID 129451063

IUPAC[4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(C)cc(/C=N/O)cc2C)c1
InChIInChI=1S/C17H17NO3/c1-11-5-4-6-15(7-11)17(19)21-16-12(2)8-14(10-18-20)9-13(16)3/h4-10,20H,1-3H3/b18-10+
InChIKeyGJEMCJKICBRXBL-VCHYOVAHSA-N
MW283.33 g/mol
LogP3.64
Rot. Bonds3

About [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate

[4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate (PubChem CID 129451063) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate
PubChem CID129451063
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name[4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(C)cc(/C=N/O)cc2C)c1
InChIInChI=1S/C17H17NO3/c1-11-5-4-6-15(7-11)17(19)21-16-12(2)8-14(10-18-20)9-13(16)3/h4-10,20H,1-3H3/b18-10+
InChIKeyGJEMCJKICBRXBL-VCHYOVAHSA-N
XLogP3.64
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.64
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
CID 4766699
(4-methanehydrazonoylphenyl) 3-methylbenzoate
CID 168530479
(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate
CID 91710398
[4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate
CID 88952564
(NZ)-N-[(4-methoxy-3,5-dimethylphenyl)methylidene]hydroxylamine
CID 87388843
(NE)-N-[(4-methoxy-3,5-dimethylphenyl)methylidene]hydroxylamine
CID 58938988
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
(4-acetylphenyl) 3-methylbenzoate
CID 795319
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate?
The IUPAC name of [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate (CID 129451063) is [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2c(C)cc(/C=N/O)cc2C)c1.
What is the InChIKey of [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate?
The InChIKey is GJEMCJKICBRXBL-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-5-4-6-15(7-11)17(19)21-16-12(2)8-14(10-18-20)9-13(16)3/h4-10,20H,1-3H3/b18-10+.
What are the key properties of [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate?
[4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate has a molecular weight of 283.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate is sourced from PubChem (CID 129451063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).