4-ethenyl-3-propan-2-yloxybenzoyl chloride

C12H13ClO2 — CID 87786488

IUPAC4-ethenyl-3-propan-2-yloxybenzoyl chloride
SMILESC=Cc1ccc(C(=O)Cl)cc1OC(C)C
InChIInChI=1S/C12H13ClO2/c1-4-9-5-6-10(12(13)14)7-11(9)15-8(2)3/h4-8H,1H2,2-3H3
InChIKeyAOTIVQWHGJRTQE-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.50
Rot. Bonds4

About 4-ethenyl-3-propan-2-yloxybenzoyl chloride

4-ethenyl-3-propan-2-yloxybenzoyl chloride (PubChem CID 87786488) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-ethenyl-3-propan-2-yloxybenzoyl chloride.

Molecular Properties

Compound Name4-ethenyl-3-propan-2-yloxybenzoyl chloride
PubChem CID87786488
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name4-ethenyl-3-propan-2-yloxybenzoyl chloride
SMILESC=Cc1ccc(C(=O)Cl)cc1OC(C)C
InChIInChI=1S/C12H13ClO2/c1-4-9-5-6-10(12(13)14)7-11(9)15-8(2)3/h4-8H,1H2,2-3H3
InChIKeyAOTIVQWHGJRTQE-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.50
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-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54041643
2-ethenyl-4-fluoro-1-propan-2-yloxybenzene
CID 25197210
methyl 3-chloro-4-ethenylbenzoate
CID 21360560
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
(E)-3-(2-ethenyl-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 66845513
2-ethenyl-3-propan-2-yloxynaphthalene;2-propan-2-yloxynaphthalene
CID 173224247
1-ethenyl-4-propan-2-yloxy-2-(trifluoromethyl)benzene
CID 175665810
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
1-ethenyl-2-fluoro-4-propan-2-yloxybenzene
CID 175665867
N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide
CID 59273358
methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
CID 165461434

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-propan-2-yloxybenzoyl chloride?
The IUPAC name of 4-ethenyl-3-propan-2-yloxybenzoyl chloride (CID 87786488) is 4-ethenyl-3-propan-2-yloxybenzoyl chloride.
What is the SMILES notation for 4-ethenyl-3-propan-2-yloxybenzoyl chloride?
The canonical SMILES for 4-ethenyl-3-propan-2-yloxybenzoyl chloride is C=Cc1ccc(C(=O)Cl)cc1OC(C)C.
What is the InChIKey of 4-ethenyl-3-propan-2-yloxybenzoyl chloride?
The InChIKey is AOTIVQWHGJRTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-4-9-5-6-10(12(13)14)7-11(9)15-8(2)3/h4-8H,1H2,2-3H3.
What are the key properties of 4-ethenyl-3-propan-2-yloxybenzoyl chloride?
4-ethenyl-3-propan-2-yloxybenzoyl chloride has a molecular weight of 224.69 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-propan-2-yloxybenzoyl chloride is sourced from PubChem (CID 87786488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).