(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C19H18O6 — CID 32904300

IUPAC(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H18O6/c1-22-18(20)14-5-3-13(4-6-14)12-25-19(21)15-7-8-16-17(11-15)24-10-2-9-23-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeySTBURPJCMSJLDG-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.99
Rot. Bonds4

About (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 32904300) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID32904300
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H18O6/c1-22-18(20)14-5-3-13(4-6-14)12-25-19(21)15-7-8-16-17(11-15)24-10-2-9-23-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeySTBURPJCMSJLDG-UHFFFAOYSA-N
XLogP2.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417533
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46818176
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100306
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 32904300) is (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is COC(=O)c1ccc(COC(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is STBURPJCMSJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-22-18(20)14-5-3-13(4-6-14)12-25-19(21)15-7-8-16-17(11-15)24-10-2-9-23-16/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 32904300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).