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

C14H17ClO3 — CID 79335776

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol
SMILESCCC(=Cc1cc(Cl)c2c(c1)OCCCO2)CO
InChIInChI=1S/C14H17ClO3/c1-2-10(9-16)6-11-7-12(15)14-13(8-11)17-4-3-5-18-14/h6-8,16H,2-5,9H2,1H3
InChIKeyYFGUPWICODWPON-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.29
Rot. Bonds3

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

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol (PubChem CID 79335776) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol
PubChem CID79335776
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol
SMILESCCC(=Cc1cc(Cl)c2c(c1)OCCCO2)CO
InChIInChI=1S/C14H17ClO3/c1-2-10(9-16)6-11-7-12(15)14-13(8-11)17-4-3-5-18-14/h6-8,16H,2-5,9H2,1H3
InChIKeyYFGUPWICODWPON-UHFFFAOYSA-N
XLogP3.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine
CID 79329965
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
CID 79335070
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
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117395289
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine
CID 73146438
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
5-chloro-7-ethenyl-2,3-dihydro-1,4-benzodioxine
CID 64665956
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione
CID 9353065
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol
CID 62518029
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol (CID 79335776) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol is CCC(=Cc1cc(Cl)c2c(c1)OCCCO2)CO.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol?
The InChIKey is YFGUPWICODWPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-2-10(9-16)6-11-7-12(15)14-13(8-11)17-4-3-5-18-14/h6-8,16H,2-5,9H2,1H3.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol has a molecular weight of 268.74 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 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]butan-1-ol is sourced from PubChem (CID 79335776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).