(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

C25H20O7 — CID 2626499

IUPAC(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H20O7/c1-29-24(27)17-8-6-16(7-9-17)15-32-25(28)20-5-3-2-4-19(20)23(26)18-10-11-21-22(14-18)31-13-12-30-21/h2-11,14H,12-13,15H2,1H3
InChIKeyZALYJKXPKVARDB-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.83
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (PubChem CID 2626499) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
PubChem CID2626499
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H20O7/c1-29-24(27)17-8-6-16(7-9-17)15-32-25(28)20-5-3-2-4-19(20)23(26)18-10-11-21-22(14-18)31-13-12-30-21/h2-11,14H,12-13,15H2,1H3
InChIKeyZALYJKXPKVARDB-UHFFFAOYSA-N
XLogP3.83
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
2-(4-methoxyphenyl)ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 9118244
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 7456986
(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35525952
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626623
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 8656476
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 40833885
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417533
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 42968152

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (CID 2626499) is (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is COC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The InChIKey is ZALYJKXPKVARDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O7/c1-29-24(27)17-8-6-16(7-9-17)15-32-25(28)20-5-3-2-4-19(20)23(26)18-10-11-21-22(14-18)31-13-12-30-21/h2-11,14H,12-13,15H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate has a molecular weight of 432.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is sourced from PubChem (CID 2626499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).