4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one

C19H24O2 — CID 67361052

IUPAC4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=CC(C)(C)COc2ccc(C(C)C)cc21
InChIInChI=1S/C19H24O2/c1-13(2)15-8-9-18-17(10-15)16(7-6-14(3)20)11-19(4,5)12-21-18/h6-11,13H,12H2,1-5H3
InChIKeyNHDMQTWTJBUXKP-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.76
Rot. Bonds3

About 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one

4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one (PubChem CID 67361052) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one
PubChem CID67361052
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=CC(C)(C)COc2ccc(C(C)C)cc21
InChIInChI=1S/C19H24O2/c1-13(2)15-8-9-18-17(10-15)16(7-6-14(3)20)11-19(4,5)12-21-18/h6-11,13H,12H2,1-5H3
InChIKeyNHDMQTWTJBUXKP-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one?
The IUPAC name of 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one (CID 67361052) is 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one.
What is the SMILES notation for 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one?
The canonical SMILES for 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one is CC(=O)C=CC1=CC(C)(C)COc2ccc(C(C)C)cc21.
What is the InChIKey of 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one?
The InChIKey is NHDMQTWTJBUXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-13(2)15-8-9-18-17(10-15)16(7-6-14(3)20)11-19(4,5)12-21-18/h6-11,13H,12H2,1-5H3.
What are the key properties of 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one?
4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one has a molecular weight of 284.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-7-propan-2-yl-2H-1-benzoxepin-5-yl)but-3-en-2-one is sourced from PubChem (CID 67361052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).