1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine

C17H25ClO3 — CID 20522804

IUPAC1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine
SMILESCOc1cc2c(cc1OC)C(C)(C(C)CCCl)OCCC2
InChIInChI=1S/C17H25ClO3/c1-12(7-8-18)17(2)14-11-16(20-4)15(19-3)10-13(14)6-5-9-21-17/h10-12H,5-9H2,1-4H3
InChIKeyTZXYECONURCKTI-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.15
Rot. Bonds5

About 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine

1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine (PubChem CID 20522804) has the molecular formula C17H25ClO3 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine.

Molecular Properties

Compound Name1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine
PubChem CID20522804
Molecular FormulaC17H25ClO3
Molecular Weight312.84 g/mol
Exact Mass312.15
IUPAC Name1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine
SMILESCOc1cc2c(cc1OC)C(C)(C(C)CCCl)OCCC2
InChIInChI=1S/C17H25ClO3/c1-12(7-8-18)17(2)14-11-16(20-4)15(19-3)10-13(14)6-5-9-21-17/h10-12H,5-9H2,1-4H3
InChIKeyTZXYECONURCKTI-UHFFFAOYSA-N
XLogP4.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine?
The IUPAC name of 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine (CID 20522804) is 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine.
What is the SMILES notation for 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine?
The canonical SMILES for 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine is COc1cc2c(cc1OC)C(C)(C(C)CCCl)OCCC2.
What is the InChIKey of 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine?
The InChIKey is TZXYECONURCKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3/c1-12(7-8-18)17(2)14-11-16(20-4)15(19-3)10-13(14)6-5-9-21-17/h10-12H,5-9H2,1-4H3.
What are the key properties of 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine?
1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine has a molecular weight of 312.84 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine is sourced from PubChem (CID 20522804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).