benzo[d][2]benzoxepine-5,7-dione;ethane

C22H32O3 — CID 90954476

IUPACbenzo[d][2]benzoxepine-5,7-dione;ethane
SMILESCC.CC.CC.CC.O=c1oc(=O)c2ccccc2c2ccccc12
InChIInChI=1S/C14H8O3.4C2H6/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13;4*1-2/h1-8H;4*1-2H3
InChIKeyBOZFGYDIVOTQMV-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.41
Rot. Bonds

About benzo[d][2]benzoxepine-5,7-dione;ethane

benzo[d][2]benzoxepine-5,7-dione;ethane (PubChem CID 90954476) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is benzo[d][2]benzoxepine-5,7-dione;ethane.

Molecular Properties

Compound Namebenzo[d][2]benzoxepine-5,7-dione;ethane
PubChem CID90954476
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namebenzo[d][2]benzoxepine-5,7-dione;ethane
SMILESCC.CC.CC.CC.O=c1oc(=O)c2ccccc2c2ccccc12
InChIInChI=1S/C14H8O3.4C2H6/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13;4*1-2/h1-8H;4*1-2H3
InChIKeyBOZFGYDIVOTQMV-UHFFFAOYSA-N
XLogP6.41
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)benzo[d][2]benzoxepine-5,7-dione
CID 141358200
3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione
CID 141358173
5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile
CID 141358162
3,4-di(propan-2-yl)isochromen-1-one
CID 102450285
3,4-dimethoxyisochromen-1-one
CID 22924346
naphtho[2,3-c]isochromen-5-one
CID 11379597
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
5-oxatricyclo[7.6.0.03,7]pentadeca-1,3(7),8,10,12,14-hexaene-4,6-dione
CID 71358715
3-methoxy-4-methylbenzo[c]chromen-6-one
CID 681437
4-phenyl-3-propan-2-ylisochromen-1-one
CID 123749566
4,9-dioxaheptacyclo[12.10.2.02,6.07,26.011,16.015,20.021,25]hexacosa-1(24),2(6),7(26),11,13,15(20),16,18,21(25),22-decaene-3,5,8,10-tetrone
CID 56622055
1-hydroxy-2-methylbenzo[c]chromen-6-one
CID 57325981

Frequently Asked Questions

What is the IUPAC name of benzo[d][2]benzoxepine-5,7-dione;ethane?
The IUPAC name of benzo[d][2]benzoxepine-5,7-dione;ethane (CID 90954476) is benzo[d][2]benzoxepine-5,7-dione;ethane.
What is the SMILES notation for benzo[d][2]benzoxepine-5,7-dione;ethane?
The canonical SMILES for benzo[d][2]benzoxepine-5,7-dione;ethane is CC.CC.CC.CC.O=c1oc(=O)c2ccccc2c2ccccc12.
What is the InChIKey of benzo[d][2]benzoxepine-5,7-dione;ethane?
The InChIKey is BOZFGYDIVOTQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O3.4C2H6/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13;4*1-2/h1-8H;4*1-2H3.
What are the key properties of benzo[d][2]benzoxepine-5,7-dione;ethane?
benzo[d][2]benzoxepine-5,7-dione;ethane has a molecular weight of 344.50 g/mol, XLogP of 6.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[d][2]benzoxepine-5,7-dione;ethane is sourced from PubChem (CID 90954476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).