(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine

C18H18O — CID 59586813

IUPAC(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine
SMILESCCC/C=C1/c2ccccc2COc2ccccc21
InChIInChI=1S/C18H18O/c1-2-3-9-16-15-10-5-4-8-14(15)13-19-18-12-7-6-11-17(16)18/h4-12H,2-3,13H2,1H3/b16-9-
InChIKeyQSCRTEUEPSNBFU-SXGWCWSVSA-N
MW250.34 g/mol
LogP4.81
Rot. Bonds2

About (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine

(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine (PubChem CID 59586813) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine.

Molecular Properties

Compound Name(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine
PubChem CID59586813
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine
SMILESCCC/C=C1/c2ccccc2COc2ccccc21
InChIInChI=1S/C18H18O/c1-2-3-9-16-15-10-5-4-8-14(15)13-19-18-12-7-6-11-17(16)18/h4-12H,2-3,13H2,1H3/b16-9-
InChIKeyQSCRTEUEPSNBFU-SXGWCWSVSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Doxepin
CID 3158
Sinequan
CID 667477
Xanthene
CID 7107
Doxepin Hydrochloride
CID 6419921
4-Methoxybiphenyl
CID 11943
(Z)-Doxepin
CID 667468
2-Ethoxynaphthalene
CID 7129
Carvacryl ethyl ether
CID 527268
1-Methoxynaphthalene
CID 16668
2-(2-Methylpropoxy)naphthalene
CID 16582
1,1'-(Ethane-1,2-diylbis(oxy))bis(3-methylbenzene)
CID 97354
2-(((1,1'-Biphenyl)-2-yloxy)methyl)oxirane
CID 97875

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine?
The IUPAC name of (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine (CID 59586813) is (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine.
What is the SMILES notation for (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine?
The canonical SMILES for (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine is CCC/C=C1/c2ccccc2COc2ccccc21.
What is the InChIKey of (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine?
The InChIKey is QSCRTEUEPSNBFU-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H18O/c1-2-3-9-16-15-10-5-4-8-14(15)13-19-18-12-7-6-11-17(16)18/h4-12H,2-3,13H2,1H3/b16-9-.
What are the key properties of (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine?
(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine has a molecular weight of 250.34 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-butylidene-6H-benzo[c][1]benzoxepine is sourced from PubChem (CID 59586813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).