7-ethyl-5-hydroxy-1-benzoxepin-3-one

C12H12O3 — CID 143309880

IUPAC7-ethyl-5-hydroxy-1-benzoxepin-3-one
SMILESCCc1ccc2c(c1)C(O)=CC(=O)CO2
InChIInChI=1S/C12H12O3/c1-2-8-3-4-12-10(5-8)11(14)6-9(13)7-15-12/h3-6,14H,2,7H2,1H3
InChIKeyLALFQQLUDYWZPH-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.11
Rot. Bonds1

About 7-ethyl-5-hydroxy-1-benzoxepin-3-one

7-ethyl-5-hydroxy-1-benzoxepin-3-one (PubChem CID 143309880) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 7-ethyl-5-hydroxy-1-benzoxepin-3-one.

Molecular Properties

Compound Name7-ethyl-5-hydroxy-1-benzoxepin-3-one
PubChem CID143309880
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name7-ethyl-5-hydroxy-1-benzoxepin-3-one
SMILESCCc1ccc2c(c1)C(O)=CC(=O)CO2
InChIInChI=1S/C12H12O3/c1-2-8-3-4-12-10(5-8)11(14)6-9(13)7-15-12/h3-6,14H,2,7H2,1H3
InChIKeyLALFQQLUDYWZPH-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1Z)-1-(5-ethyl-1-benzofuran-3-ylidene)propan-2-one
CID 143395834
6-ethyl-3-methylidenechromen-4-one
CID 82277870
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
6-ethyl-2,3-dihydro-1,3-benzoxazin-4-one
CID 89345906
6-ethyl-3-methyl-2H-chromene
CID 143482553
3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one
CID 101417393
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
2,6-diethylanthracene-9,10-dione
CID 130464580
5-(3-methylbutyl)-1-benzofuran-3-one
CID 158050839
5-[(E)-4-(4-ethylphenyl)but-1-enyl]-1-benzofuran-3-one
CID 139329778
3-hydroxy-6-propyl-2,3-dihydrochromen-4-one
CID 67687821
(7Z)-11-ethyl-7-(3-methylbut-2-enylidene)-6H-naphtho[2,1-c]chromen-8-one
CID 157413475

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-hydroxy-1-benzoxepin-3-one?
The IUPAC name of 7-ethyl-5-hydroxy-1-benzoxepin-3-one (CID 143309880) is 7-ethyl-5-hydroxy-1-benzoxepin-3-one.
What is the SMILES notation for 7-ethyl-5-hydroxy-1-benzoxepin-3-one?
The canonical SMILES for 7-ethyl-5-hydroxy-1-benzoxepin-3-one is CCc1ccc2c(c1)C(O)=CC(=O)CO2.
What is the InChIKey of 7-ethyl-5-hydroxy-1-benzoxepin-3-one?
The InChIKey is LALFQQLUDYWZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-8-3-4-12-10(5-8)11(14)6-9(13)7-15-12/h3-6,14H,2,7H2,1H3.
What are the key properties of 7-ethyl-5-hydroxy-1-benzoxepin-3-one?
7-ethyl-5-hydroxy-1-benzoxepin-3-one has a molecular weight of 204.22 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-hydroxy-1-benzoxepin-3-one is sourced from PubChem (CID 143309880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).