3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal

C13H15ClO4 — CID 117429610

IUPAC3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
SMILESCOc1c(Cl)cc2c(c1C(C)CC=O)OCCO2
InChIInChI=1S/C13H15ClO4/c1-8(3-4-15)11-12(16-2)9(14)7-10-13(11)18-6-5-17-10/h4,7-8H,3,5-6H2,1-2H3
InChIKeyRCERXYWBKFQRLJ-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.81
Rot. Bonds4

About 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal

3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal (PubChem CID 117429610) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal.

Molecular Properties

Compound Name3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
PubChem CID117429610
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
SMILESCOc1c(Cl)cc2c(c1C(C)CC=O)OCCO2
InChIInChI=1S/C13H15ClO4/c1-8(3-4-15)11-12(16-2)9(14)7-10-13(11)18-6-5-17-10/h4,7-8H,3,5-6H2,1-2H3
InChIKeyRCERXYWBKFQRLJ-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanol
CID 84704627
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanal
CID 117454548
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117486400
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117488076
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
1-[(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117429804
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
The IUPAC name of 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal (CID 117429610) is 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal.
What is the SMILES notation for 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
The canonical SMILES for 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal is COc1c(Cl)cc2c(c1C(C)CC=O)OCCO2.
What is the InChIKey of 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
The InChIKey is RCERXYWBKFQRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-8(3-4-15)11-12(16-2)9(14)7-10-13(11)18-6-5-17-10/h4,7-8H,3,5-6H2,1-2H3.
What are the key properties of 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal has a molecular weight of 270.71 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal is sourced from PubChem (CID 117429610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).