2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal

C14H15ClO3 — CID 79335070

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
SMILESCCC(C=O)=Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H15ClO3/c1-2-10(9-16)6-11-7-12(15)14-13(8-11)17-4-3-5-18-14/h6-9H,2-5H2,1H3
InChIKeyVILFADHMZQRQAM-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.49
Rot. Bonds3

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal (PubChem CID 79335070) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
PubChem CID79335070
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
SMILESCCC(C=O)=Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H15ClO3/c1-2-10(9-16)6-11-7-12(15)14-13(8-11)17-4-3-5-18-14/h6-9H,2-5H2,1H3
InChIKeyVILFADHMZQRQAM-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol
CID 79335776
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine
CID 79329965
6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 115347609
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
CID 9353089
4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
CID 55016969
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine
CID 73146438
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 27686319
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205811
(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 78810334
(E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide
CID 9171719
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal (CID 79335070) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal is CCC(C=O)=Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal?
The InChIKey is VILFADHMZQRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-2-10(9-16)6-11-7-12(15)14-13(8-11)17-4-3-5-18-14/h6-9H,2-5H2,1H3.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal has a molecular weight of 266.72 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal is sourced from PubChem (CID 79335070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).