3-butoxy-4-methoxybenzoyl chloride

C12H15ClO3 — CID 15733507

IUPAC3-butoxy-4-methoxybenzoyl chloride
SMILESCCCCOc1cc(C(=O)Cl)ccc1OC
InChIInChI=1S/C12H15ClO3/c1-3-4-7-16-11-8-9(12(13)14)5-6-10(11)15-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyACBCJUORMJAFRU-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.25
Rot. Bonds6

About 3-butoxy-4-methoxybenzoyl chloride

3-butoxy-4-methoxybenzoyl chloride (PubChem CID 15733507) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-butoxy-4-methoxybenzoyl chloride.

Molecular Properties

Compound Name3-butoxy-4-methoxybenzoyl chloride
PubChem CID15733507
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-butoxy-4-methoxybenzoyl chloride
SMILESCCCCOc1cc(C(=O)Cl)ccc1OC
InChIInChI=1S/C12H15ClO3/c1-3-4-7-16-11-8-9(12(13)14)5-6-10(11)15-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyACBCJUORMJAFRU-UHFFFAOYSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
butan-1-amine;3,4-dimethoxybenzoyl chloride
CID 159626817
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
4-methoxy-3-pentoxybenzamide
CID 82041442
4-butoxy-3-methoxybenzamide
CID 47102628
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
4-methoxy-3-pentan-3-yloxybenzoyl chloride
CID 21187835
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
N-(2-amino-2-oxoethyl)-4-butoxy-3-methoxybenzamide
CID 9295314

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-methoxybenzoyl chloride?
The IUPAC name of 3-butoxy-4-methoxybenzoyl chloride (CID 15733507) is 3-butoxy-4-methoxybenzoyl chloride.
What is the SMILES notation for 3-butoxy-4-methoxybenzoyl chloride?
The canonical SMILES for 3-butoxy-4-methoxybenzoyl chloride is CCCCOc1cc(C(=O)Cl)ccc1OC.
What is the InChIKey of 3-butoxy-4-methoxybenzoyl chloride?
The InChIKey is ACBCJUORMJAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-4-7-16-11-8-9(12(13)14)5-6-10(11)15-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 3-butoxy-4-methoxybenzoyl chloride?
3-butoxy-4-methoxybenzoyl chloride has a molecular weight of 242.70 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-methoxybenzoyl chloride is sourced from PubChem (CID 15733507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).