4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane]

C15H19ClO2 — CID 102475552

IUPAC4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane]
SMILESCOc1ccc2c(c1)CC(Cl)CC1(CCCC1)O2
InChIInChI=1S/C15H19ClO2/c1-17-13-4-5-14-11(9-13)8-12(16)10-15(18-14)6-2-3-7-15/h4-5,9,12H,2-3,6-8,10H2,1H3
InChIKeyACYHRQIOSAJSHO-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.94
Rot. Bonds1

About 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane]

4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane] (PubChem CID 102475552) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane].

Molecular Properties

Compound Name4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane]
PubChem CID102475552
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane]
SMILESCOc1ccc2c(c1)CC(Cl)CC1(CCCC1)O2
InChIInChI=1S/C15H19ClO2/c1-17-13-4-5-14-11(9-13)8-12(16)10-15(18-14)6-2-3-7-15/h4-5,9,12H,2-3,6-8,10H2,1H3
InChIKeyACYHRQIOSAJSHO-UHFFFAOYSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane]?
The IUPAC name of 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane] (CID 102475552) is 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane].
What is the SMILES notation for 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane]?
The canonical SMILES for 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane] is COc1ccc2c(c1)CC(Cl)CC1(CCCC1)O2.
What is the InChIKey of 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane]?
The InChIKey is ACYHRQIOSAJSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-17-13-4-5-14-11(9-13)8-12(16)10-15(18-14)6-2-3-7-15/h4-5,9,12H,2-3,6-8,10H2,1H3.
What are the key properties of 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane]?
4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane] has a molecular weight of 266.77 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxyspiro[4,5-dihydro-3H-1-benzoxepine-2,1'-cyclopentane] is sourced from PubChem (CID 102475552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).