[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C19H18F2O6 — CID 46818176

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3c(c2)OCCCO3)ccc1OC(F)F
InChIInChI=1S/C19H18F2O6/c1-23-16-9-12(3-5-15(16)27-19(20)21)11-26-18(22)13-4-6-14-17(10-13)25-8-2-7-24-14/h3-6,9-10,19H,2,7-8,11H2,1H3
InChIKeyQKDLSRPPKRRYJM-UHFFFAOYSA-N
MW380.34 g/mol
LogP3.81
Rot. Bonds6

About [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 46818176) has the molecular formula C19H18F2O6 and a molecular weight of 380.34 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID46818176
Molecular FormulaC19H18F2O6
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3c(c2)OCCCO3)ccc1OC(F)F
InChIInChI=1S/C19H18F2O6/c1-23-16-9-12(3-5-15(16)27-19(20)21)11-26-18(22)13-4-6-14-17(10-13)25-8-2-7-24-14/h3-6,9-10,19H,2,7-8,11H2,1H3
InChIKeyQKDLSRPPKRRYJM-UHFFFAOYSA-N
XLogP3.81
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate with MolForge

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Related Compounds

4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503485
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 4858469
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18226804
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401144
methyl 5-[[4-(difluoromethoxy)-3-methoxybenzoyl]oxymethyl]furan-2-carboxylate
CID 2606973
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 18777281
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55702146

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 46818176) is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is COc1cc(COC(=O)c2ccc3c(c2)OCCCO3)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is QKDLSRPPKRRYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O6/c1-23-16-9-12(3-5-15(16)27-19(20)21)11-26-18(22)13-4-6-14-17(10-13)25-8-2-7-24-14/h3-6,9-10,19H,2,7-8,11H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 380.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 46818176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).