1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine

C19H22O — CID 70369557

IUPAC1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine
SMILESCc1ccc(C)c2c1OCc1ccccc1C2C(C)C
InChIInChI=1S/C19H22O/c1-12(2)17-16-8-6-5-7-15(16)11-20-19-14(4)10-9-13(3)18(17)19/h5-10,12,17H,11H2,1-4H3
InChIKeyKWIHRMQTEJYEJG-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.98
Rot. Bonds1

About 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine

1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine (PubChem CID 70369557) has the molecular formula C19H22O and a molecular weight of 266.38 g/mol. Its IUPAC name is 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine.

Molecular Properties

Compound Name1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine
PubChem CID70369557
Molecular FormulaC19H22O
Molecular Weight266.38 g/mol
Exact Mass266.17
IUPAC Name1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine
SMILESCc1ccc(C)c2c1OCc1ccccc1C2C(C)C
InChIInChI=1S/C19H22O/c1-12(2)17-16-8-6-5-7-15(16)11-20-19-14(4)10-9-13(3)18(17)19/h5-10,12,17H,11H2,1-4H3
InChIKeyKWIHRMQTEJYEJG-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine?
The IUPAC name of 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine (CID 70369557) is 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine.
What is the SMILES notation for 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine?
The canonical SMILES for 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine is Cc1ccc(C)c2c1OCc1ccccc1C2C(C)C.
What is the InChIKey of 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine?
The InChIKey is KWIHRMQTEJYEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O/c1-12(2)17-16-8-6-5-7-15(16)11-20-19-14(4)10-9-13(3)18(17)19/h5-10,12,17H,11H2,1-4H3.
What are the key properties of 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine?
1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine has a molecular weight of 266.38 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine is sourced from PubChem (CID 70369557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).