[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C28H23NO7 — CID 16505451

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)cccc2c1=O
InChIInChI=1S/C28H23NO7/c1-16-24(30)20-9-6-10-21(26(20)36-25(16)19-7-4-3-5-8-19)28(32)35-17(2)27(31)29-14-18-11-12-22-23(13-18)34-15-33-22/h3-13,17H,14-15H2,1-2H3,(H,29,31)
InChIKeyFMRZNVFAMPRITF-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.36
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 16505451) has the molecular formula C28H23NO7 and a molecular weight of 485.49 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID16505451
Molecular FormulaC28H23NO7
Molecular Weight485.49 g/mol
Exact Mass485.15
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)cccc2c1=O
InChIInChI=1S/C28H23NO7/c1-16-24(30)20-9-6-10-21(26(20)36-25(16)19-7-4-3-5-8-19)28(32)35-17(2)27(31)29-14-18-11-12-22-23(13-18)34-15-33-22/h3-13,17H,14-15H2,1-2H3,(H,29,31)
InChIKeyFMRZNVFAMPRITF-UHFFFAOYSA-N
XLogP4.36
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 8766098
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 2503358
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41091613
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498411
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631346
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785531
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 16505451) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)cccc2c1=O.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is FMRZNVFAMPRITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO7/c1-16-24(30)20-9-6-10-21(26(20)36-25(16)19-7-4-3-5-8-19)28(32)35-17(2)27(31)29-14-18-11-12-22-23(13-18)34-15-33-22/h3-13,17H,14-15H2,1-2H3,(H,29,31).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 16505451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).