2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine

C11H14O4 — CID 121222876

IUPAC2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine
SMILESCOc1ccc2c(c1)COCC(OC)O2
InChIInChI=1S/C11H14O4/c1-12-9-3-4-10-8(5-9)6-14-7-11(13-2)15-10/h3-5,11H,6-7H2,1-2H3
InChIKeyAOZVWQSQRVYMAZ-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.58
Rot. Bonds2

About 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine

2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine (PubChem CID 121222876) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine.

Molecular Properties

Compound Name2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine
PubChem CID121222876
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine
SMILESCOc1ccc2c(c1)COCC(OC)O2
InChIInChI=1S/C11H14O4/c1-12-9-3-4-10-8(5-9)6-14-7-11(13-2)15-10/h3-5,11H,6-7H2,1-2H3
InChIKeyAOZVWQSQRVYMAZ-UHFFFAOYSA-N
XLogP1.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,7-dimethoxy-3,4-dihydro-1H-isochromene
CID 14530781
2,7-dimethoxy-3,4-dihydro-2H-chromene
CID 14415640
(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70048394
(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 23244646
(4R)-6-methoxy-N-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134223009
(2R)-6-methoxy-2-phenylmethoxy-3,4-dihydro-2H-chromene
CID 164682445
5-methoxy-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 43511932
6-methoxy-N-methyl-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 118703251
8-methoxy-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
CID 170899412
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149518
2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetamide
CID 121345070
3-butan-2-yl-6-methoxy-3,4-dihydro-2H-chromene
CID 144757857

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine?
The IUPAC name of 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine (CID 121222876) is 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine.
What is the SMILES notation for 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine?
The canonical SMILES for 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine is COc1ccc2c(c1)COCC(OC)O2.
What is the InChIKey of 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine?
The InChIKey is AOZVWQSQRVYMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-12-9-3-4-10-8(5-9)6-14-7-11(13-2)15-10/h3-5,11H,6-7H2,1-2H3.
What are the key properties of 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine?
2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine has a molecular weight of 210.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethoxy-3,5-dihydro-2H-1,4-benzodioxepine is sourced from PubChem (CID 121222876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).