7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine

C18H25ClO2 — CID 106828574

IUPAC7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Cl)C3(C)CCCCC3)cc2OC1
InChIInChI=1S/C18H25ClO2/c1-13-11-20-15-7-6-14(10-16(15)21-12-13)17(19)18(2)8-4-3-5-9-18/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3
InChIKeyCPIAQVVNCLBNNH-UHFFFAOYSA-N
MW308.85 g/mol
LogP5.34
Rot. Bonds2

About 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine

7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 106828574) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID106828574
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Cl)C3(C)CCCCC3)cc2OC1
InChIInChI=1S/C18H25ClO2/c1-13-11-20-15-7-6-14(10-16(15)21-12-13)17(19)18(2)8-4-3-5-9-18/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3
InChIKeyCPIAQVVNCLBNNH-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethylcyclopentyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107181761
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 107001257
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107002531
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828488
2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 113435258
7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964826
N-[(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 107001259
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 80537406
2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 79659836
5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 106828554
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114820265
7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 114826996

Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (CID 106828574) is 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is CC1COc2ccc(C(Cl)C3(C)CCCCC3)cc2OC1.
What is the InChIKey of 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is CPIAQVVNCLBNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-13-11-20-15-7-6-14(10-16(15)21-12-13)17(19)18(2)8-4-3-5-9-18/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 308.85 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 106828574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).