4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride

C13H13ClO4 — CID 172994841

IUPAC4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride
SMILESO=C(Cl)C1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C13H13ClO4/c14-12(15)13(3-5-16-6-4-13)9-1-2-10-11(7-9)18-8-17-10/h1-2,7H,3-6,8H2
InChIKeyKZRWXGWHLMDVNO-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.23
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride

4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride (PubChem CID 172994841) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride
PubChem CID172994841
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride
SMILESO=C(Cl)C1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C13H13ClO4/c14-12(15)13(3-5-16-6-4-13)9-1-2-10-11(7-9)18-8-17-10/h1-2,7H,3-6,8H2
InChIKeyKZRWXGWHLMDVNO-UHFFFAOYSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxane-4-carbonyl chloride
CID 172907265
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-morpholin-4-ylmethanone
CID 113198624
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000121
2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide
CID 157167789
1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 59129454
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
CID 60586843
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
1-(1,3-benzodioxol-5-yl)-N-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 113198918
2-(diethylamino)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxane-4-carboxylate
CID 30448665

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride (CID 172994841) is 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride is O=C(Cl)C1(c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride?
The InChIKey is KZRWXGWHLMDVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c14-12(15)13(3-5-16-6-4-13)9-1-2-10-11(7-9)18-8-17-10/h1-2,7H,3-6,8H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride?
4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride has a molecular weight of 268.70 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride is sourced from PubChem (CID 172994841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).