[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium

C12H16ClO4+ — CID 147794030

IUPAC[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium
SMILESCOCCCOc1cc(C(=O)[ClH+])ccc1OC
InChIInChI=1S/C12H16ClO4/c1-15-6-3-7-17-11-8-9(12(13)14)4-5-10(11)16-2/h4-5,8,13H,3,6-7H2,1-2H3/q+1
InChIKeyHKEZGZGJWYYSRR-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.53
Rot. Bonds7

About [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium

[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium (PubChem CID 147794030) has the molecular formula C12H16ClO4+ and a molecular weight of 259.71 g/mol. Its IUPAC name is [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium.

Molecular Properties

Compound Name[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium
PubChem CID147794030
Molecular FormulaC12H16ClO4+
Molecular Weight259.71 g/mol
Exact Mass259.07
IUPAC Name[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium
SMILESCOCCCOc1cc(C(=O)[ClH+])ccc1OC
InChIInChI=1S/C12H16ClO4/c1-15-6-3-7-17-11-8-9(12(13)14)4-5-10(11)16-2/h4-5,8,13H,3,6-7H2,1-2H3/q+1
InChIKeyHKEZGZGJWYYSRR-UHFFFAOYSA-N
XLogP1.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 59224071
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one
CID 121301650
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium?
The IUPAC name of [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium (CID 147794030) is [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium.
What is the SMILES notation for [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium?
The canonical SMILES for [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium is COCCCOc1cc(C(=O)[ClH+])ccc1OC.
What is the InChIKey of [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium?
The InChIKey is HKEZGZGJWYYSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClO4/c1-15-6-3-7-17-11-8-9(12(13)14)4-5-10(11)16-2/h4-5,8,13H,3,6-7H2,1-2H3/q+1.
What are the key properties of [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium?
[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium has a molecular weight of 259.71 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium is sourced from PubChem (CID 147794030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).