1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine

C19H29ClO3 — CID 70542592

IUPAC1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine
SMILESCCC(CCCCl)C1(C)OCCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C19H29ClO3/c1-5-15(9-6-10-20)19(2)16-13-18(22-4)17(21-3)12-14(16)8-7-11-23-19/h12-13,15H,5-11H2,1-4H3
InChIKeyUOXBVAFCYPSVKH-UHFFFAOYSA-N
MW340.89 g/mol
LogP4.93
Rot. Bonds7

About 1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine

1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine (PubChem CID 70542592) has the molecular formula C19H29ClO3 and a molecular weight of 340.89 g/mol. Its IUPAC name is 1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine.

Molecular Properties

Compound Name1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine
PubChem CID70542592
Molecular FormulaC19H29ClO3
Molecular Weight340.89 g/mol
Exact Mass340.18
IUPAC Name1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine
SMILESCCC(CCCCl)C1(C)OCCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C19H29ClO3/c1-5-15(9-6-10-20)19(2)16-13-18(22-4)17(21-3)12-14(16)8-7-11-23-19/h12-13,15H,5-11H2,1-4H3
InChIKeyUOXBVAFCYPSVKH-UHFFFAOYSA-N
XLogP4.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.89
LogP ≤ 54.93
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-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine?
The IUPAC name of 1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine (CID 70542592) is 1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine.
What is the SMILES notation for 1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine?
The canonical SMILES for 1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine is CCC(CCCCl)C1(C)OCCCc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine?
The InChIKey is UOXBVAFCYPSVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO3/c1-5-15(9-6-10-20)19(2)16-13-18(22-4)17(21-3)12-14(16)8-7-11-23-19/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine?
1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine has a molecular weight of 340.89 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexan-3-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine is sourced from PubChem (CID 70542592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).