1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine

C16H23ClO3 — CID 20522674

IUPAC1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
SMILESCOc1cc2c(cc1OC)C(CCCCCl)OCCC2
InChIInChI=1S/C16H23ClO3/c1-18-15-10-12-6-5-9-20-14(7-3-4-8-17)13(12)11-16(15)19-2/h10-11,14H,3-9H2,1-2H3
InChIKeyXGTLEZCUJXQFPI-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine

1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine (PubChem CID 20522674) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine.

Molecular Properties

Compound Name1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
PubChem CID20522674
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
SMILESCOc1cc2c(cc1OC)C(CCCCCl)OCCC2
InChIInChI=1S/C16H23ClO3/c1-18-15-10-12-6-5-9-20-14(7-3-4-8-17)13(12)11-16(15)19-2/h10-11,14H,3-9H2,1-2H3
InChIKeyXGTLEZCUJXQFPI-UHFFFAOYSA-N
XLogP4.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene
CID 102074325
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 12686484
1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine
CID 12686486
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 12686482
1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 54555454
ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528258
bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride
CID 70488030
but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine
CID 70622865
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665
1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 12805490
1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine
CID 70540873
6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isochromene
CID 5306966

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine?
The IUPAC name of 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine (CID 20522674) is 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine.
What is the SMILES notation for 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine?
The canonical SMILES for 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine is COc1cc2c(cc1OC)C(CCCCCl)OCCC2.
What is the InChIKey of 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine?
The InChIKey is XGTLEZCUJXQFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-18-15-10-12-6-5-9-20-14(7-3-4-8-17)13(12)11-16(15)19-2/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine?
1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine has a molecular weight of 298.81 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine is sourced from PubChem (CID 20522674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).