6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one

C12H14O4 — CID 62729703

IUPAC6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
SMILESCOc1ccc(OC)c2c1CCOCC2=O
InChIInChI=1S/C12H14O4/c1-14-10-3-4-11(15-2)12-8(10)5-6-16-7-9(12)13/h3-4H,5-7H2,1-2H3
InChIKeyUQLCGRUTNDBTLE-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.46
Rot. Bonds2

About 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one

6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one (PubChem CID 62729703) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one.

Molecular Properties

Compound Name6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
PubChem CID62729703
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
SMILESCOc1ccc(OC)c2c1CCOCC2=O
InChIInChI=1S/C12H14O4/c1-14-10-3-4-11(15-2)12-8(10)5-6-16-7-9(12)13/h3-4H,5-7H2,1-2H3
InChIKeyUQLCGRUTNDBTLE-UHFFFAOYSA-N
XLogP1.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione
CID 82159209
4-methoxy-7-methyl-2,3-dihydroinden-1-one
CID 600490
(3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one
CID 66749980
7-iodo-4-methoxy-2,3-dihydroinden-1-one
CID 12969786
7-fluoro-4-methoxy-2,3-dihydroinden-1-one
CID 53486405
7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one
CID 115824305
7,8-dimethoxy-1H-isochromen-4-one
CID 174773303
5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737870
9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one
CID 55109182
8-methoxy-5-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 95561498
6,15,23,32-tetramethoxy-9,12,26,29-tetraoxapentacyclo[29.3.1.13,7.114,18.120,24]octatriaconta-1(35),3(38),4,6,14,16,18(37),20(36),21,23,31,33-dodecaene-2,19-dione
CID 10628101
9-chloro-6-methoxy-1,3,4,5-tetrahydropyrano[4,3-b]quinolin-10-one
CID 106470878

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one?
The IUPAC name of 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one (CID 62729703) is 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one.
What is the SMILES notation for 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one?
The canonical SMILES for 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one is COc1ccc(OC)c2c1CCOCC2=O.
What is the InChIKey of 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one?
The InChIKey is UQLCGRUTNDBTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-14-10-3-4-11(15-2)12-8(10)5-6-16-7-9(12)13/h3-4H,5-7H2,1-2H3.
What are the key properties of 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one?
6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one has a molecular weight of 222.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one is sourced from PubChem (CID 62729703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).