3-chloro-4-hexoxy-5-methoxybenzoyl chloride

C14H18Cl2O3 — CID 10063669

IUPAC3-chloro-4-hexoxy-5-methoxybenzoyl chloride
SMILESCCCCCCOc1c(Cl)cc(C(=O)Cl)cc1OC
InChIInChI=1S/C14H18Cl2O3/c1-3-4-5-6-7-19-13-11(15)8-10(14(16)17)9-12(13)18-2/h8-9H,3-7H2,1-2H3
InChIKeyOPWOPDRNMIHWTA-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.69
Rot. Bonds8

About 3-chloro-4-hexoxy-5-methoxybenzoyl chloride

3-chloro-4-hexoxy-5-methoxybenzoyl chloride (PubChem CID 10063669) has the molecular formula C14H18Cl2O3 and a molecular weight of 305.20 g/mol. Its IUPAC name is 3-chloro-4-hexoxy-5-methoxybenzoyl chloride.

Molecular Properties

Compound Name3-chloro-4-hexoxy-5-methoxybenzoyl chloride
PubChem CID10063669
Molecular FormulaC14H18Cl2O3
Molecular Weight305.20 g/mol
Exact Mass304.06
IUPAC Name3-chloro-4-hexoxy-5-methoxybenzoyl chloride
SMILESCCCCCCOc1c(Cl)cc(C(=O)Cl)cc1OC
InChIInChI=1S/C14H18Cl2O3/c1-3-4-5-6-7-19-13-11(15)8-10(14(16)17)9-12(13)18-2/h8-9H,3-7H2,1-2H3
InChIKeyOPWOPDRNMIHWTA-UHFFFAOYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 54.69
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

4-butoxy-3,5-dichlorobenzoyl chloride
CID 87280604
3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494
5-chloro-2-heptoxy-3-methoxybenzoic acid
CID 104665678
3,5-dichloro-N-(5-chloro-2-methoxyphenyl)-4-hexoxybenzamide
CID 18848495
methyl 4-(2-aminoethoxy)-3-chloro-5-methoxybenzoate
CID 117053288
3-chloro-5-methoxy-4-propoxy-N-propylbenzamide
CID 7333465

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hexoxy-5-methoxybenzoyl chloride?
The IUPAC name of 3-chloro-4-hexoxy-5-methoxybenzoyl chloride (CID 10063669) is 3-chloro-4-hexoxy-5-methoxybenzoyl chloride.
What is the SMILES notation for 3-chloro-4-hexoxy-5-methoxybenzoyl chloride?
The canonical SMILES for 3-chloro-4-hexoxy-5-methoxybenzoyl chloride is CCCCCCOc1c(Cl)cc(C(=O)Cl)cc1OC.
What is the InChIKey of 3-chloro-4-hexoxy-5-methoxybenzoyl chloride?
The InChIKey is OPWOPDRNMIHWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O3/c1-3-4-5-6-7-19-13-11(15)8-10(14(16)17)9-12(13)18-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-chloro-4-hexoxy-5-methoxybenzoyl chloride?
3-chloro-4-hexoxy-5-methoxybenzoyl chloride has a molecular weight of 305.20 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hexoxy-5-methoxybenzoyl chloride is sourced from PubChem (CID 10063669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).