3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride

C19H21ClO2 — CID 121367485

IUPAC3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
SMILESCCc1cccc(C(=O)Cl)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C19H21ClO2/c1-5-15-7-6-8-16(19(20)21)17(15)11-22-18-10-13(3)12(2)9-14(18)4/h6-10H,5,11H2,1-4H3
InChIKeyQZWDVQNGWKIVDV-UHFFFAOYSA-N
MW316.83 g/mol
LogP5.13
Rot. Bonds5

About 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride

3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride (PubChem CID 121367485) has the molecular formula C19H21ClO2 and a molecular weight of 316.83 g/mol. Its IUPAC name is 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride.

Molecular Properties

Compound Name3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
PubChem CID121367485
Molecular FormulaC19H21ClO2
Molecular Weight316.83 g/mol
Exact Mass316.12
IUPAC Name3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
SMILESCCc1cccc(C(=O)Cl)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C19H21ClO2/c1-5-15-7-6-8-16(19(20)21)17(15)11-22-18-10-13(3)12(2)9-14(18)4/h6-10H,5,11H2,1-4H3
InChIKeyQZWDVQNGWKIVDV-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.83
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;bis(3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride)
CID 159284402
N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 129038909
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533
1-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]ethanone
CID 118967399
N-hydroxy-3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzamide
CID 118244206
propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367617
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579
2-[(2-ethylphenoxy)methyl]benzoyl chloride
CID 19755754
[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate
CID 122646332
2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-N-methylacetamide
CID 126589388
2-[(4-fluoro-2-methylphenoxy)methyl]benzoyl chloride
CID 19755755
propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367597

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride?
The IUPAC name of 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride (CID 121367485) is 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride.
What is the SMILES notation for 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride?
The canonical SMILES for 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride is CCc1cccc(C(=O)Cl)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride?
The InChIKey is QZWDVQNGWKIVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO2/c1-5-15-7-6-8-16(19(20)21)17(15)11-22-18-10-13(3)12(2)9-14(18)4/h6-10H,5,11H2,1-4H3.
What are the key properties of 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride?
3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride has a molecular weight of 316.83 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride is sourced from PubChem (CID 121367485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).