(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C18H18O4 — CID 55374508

IUPAC(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18O4/c1-12-5-3-6-13(2)17(12)22-18(19)14-7-8-15-16(11-14)21-10-4-9-20-15/h3,5-8,11H,4,9-10H2,1-2H3
InChIKeyIZTXVVSCPIMNCA-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.68
Rot. Bonds2

About (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 55374508) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID55374508
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18O4/c1-12-5-3-6-13(2)17(12)22-18(19)14-7-8-15-16(11-14)21-10-4-9-20-15/h3,5-8,11H,4,9-10H2,1-2H3
InChIKeyIZTXVVSCPIMNCA-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55364102
(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate
CID 123192443
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
[2-(3-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29481614
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387105
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581
N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17394587
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100306
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55368032
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39967297

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 55374508) is (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is Cc1cccc(C)c1OC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is IZTXVVSCPIMNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-5-3-6-13(2)17(12)22-18(19)14-7-8-15-16(11-14)21-10-4-9-20-15/h3,5-8,11H,4,9-10H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 55374508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).