2,3-dihydro-1-benzoxepin-5-yl acetate

C12H12O3 — CID 58157103

IUPAC2,3-dihydro-1-benzoxepin-5-yl acetate
SMILESCC(=O)OC1=CCCOc2ccccc21
InChIInChI=1S/C12H12O3/c1-9(13)15-12-7-4-8-14-11-6-3-2-5-10(11)12/h2-3,5-7H,4,8H2,1H3
InChIKeyGVZZBPARKUSHFQ-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.37
Rot. Bonds1

About 2,3-dihydro-1-benzoxepin-5-yl acetate

2,3-dihydro-1-benzoxepin-5-yl acetate (PubChem CID 58157103) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2,3-dihydro-1-benzoxepin-5-yl acetate.

Molecular Properties

Compound Name2,3-dihydro-1-benzoxepin-5-yl acetate
PubChem CID58157103
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2,3-dihydro-1-benzoxepin-5-yl acetate
SMILESCC(=O)OC1=CCCOc2ccccc21
InChIInChI=1S/C12H12O3/c1-9(13)15-12-7-4-8-14-11-6-3-2-5-10(11)12/h2-3,5-7H,4,8H2,1H3
InChIKeyGVZZBPARKUSHFQ-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Coumarin
CID 323
Mephenesin
CID 4059
4-Hydroxycoumarin
CID 54682930
O-Methoxycinnamaldehyde, (E)-
CID 641298
Yangonin
CID 5281575
6-Methylcoumarin
CID 7092
4-Methylphenyl acetate
CID 8797
Carvacryl acetate
CID 80792
1'-Acetoxychavicol Acetate
CID 119104
Auraptene
CID 1550607
Amiloxate
CID 1549789
Methylumbelliferone
CID 10748

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzoxepin-5-yl acetate?
The IUPAC name of 2,3-dihydro-1-benzoxepin-5-yl acetate (CID 58157103) is 2,3-dihydro-1-benzoxepin-5-yl acetate.
What is the SMILES notation for 2,3-dihydro-1-benzoxepin-5-yl acetate?
The canonical SMILES for 2,3-dihydro-1-benzoxepin-5-yl acetate is CC(=O)OC1=CCCOc2ccccc21.
What is the InChIKey of 2,3-dihydro-1-benzoxepin-5-yl acetate?
The InChIKey is GVZZBPARKUSHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(13)15-12-7-4-8-14-11-6-3-2-5-10(11)12/h2-3,5-7H,4,8H2,1H3.
What are the key properties of 2,3-dihydro-1-benzoxepin-5-yl acetate?
2,3-dihydro-1-benzoxepin-5-yl acetate has a molecular weight of 204.22 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzoxepin-5-yl acetate is sourced from PubChem (CID 58157103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).