2-methyl-4-propoxybenzoyl chloride

C11H13ClO2 — CID 82631959

IUPAC2-methyl-4-propoxybenzoyl chloride
SMILESCCCOc1ccc(C(=O)Cl)c(C)c1
InChIInChI=1S/C11H13ClO2/c1-3-6-14-9-4-5-10(11(12)13)8(2)7-9/h4-5,7H,3,6H2,1-2H3
InChIKeyXAPKPWQLWRIWSP-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.16
Rot. Bonds4

About 2-methyl-4-propoxybenzoyl chloride

2-methyl-4-propoxybenzoyl chloride (PubChem CID 82631959) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-methyl-4-propoxybenzoyl chloride.

Molecular Properties

Compound Name2-methyl-4-propoxybenzoyl chloride
PubChem CID82631959
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-methyl-4-propoxybenzoyl chloride
SMILESCCCOc1ccc(C(=O)Cl)c(C)c1
InChIInChI=1S/C11H13ClO2/c1-3-6-14-9-4-5-10(11(12)13)8(2)7-9/h4-5,7H,3,6H2,1-2H3
InChIKeyXAPKPWQLWRIWSP-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.16
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

2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
CID 82264521
1,2-dimethyl-4-propoxybenzene
CID 23549082
4-(3-chloropropoxy)-2-methylbenzamide
CID 68504171
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
1-(2-methyl-4-propoxyphenyl)-2-piperazin-1-ylethanone
CID 82264526
1-(2-methyl-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 566846
2-chloro-1-(2-ethyl-4-propoxyphenyl)ethanone
CID 82267367
1-(2-methyl-4-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82264527
(4-chloro-2-fluorophenyl)-(4-propoxyphenyl)methanone
CID 63081224
(5-fluoro-2-methylphenyl)-(4-propoxyphenyl)methanone
CID 63409331
(3,5-dipropoxyphenyl)-(4-propoxyphenyl)methanone
CID 135325812

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propoxybenzoyl chloride?
The IUPAC name of 2-methyl-4-propoxybenzoyl chloride (CID 82631959) is 2-methyl-4-propoxybenzoyl chloride.
What is the SMILES notation for 2-methyl-4-propoxybenzoyl chloride?
The canonical SMILES for 2-methyl-4-propoxybenzoyl chloride is CCCOc1ccc(C(=O)Cl)c(C)c1.
What is the InChIKey of 2-methyl-4-propoxybenzoyl chloride?
The InChIKey is XAPKPWQLWRIWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-3-6-14-9-4-5-10(11(12)13)8(2)7-9/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 2-methyl-4-propoxybenzoyl chloride?
2-methyl-4-propoxybenzoyl chloride has a molecular weight of 212.68 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propoxybenzoyl chloride is sourced from PubChem (CID 82631959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).