methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate

C33H28N2O14 — CID 10794620

IUPACmethyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate
SMILESCOC(=O)C1=CC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2c(OCC(COc3cccc4oc(C(=O)OC)cc(=O)c34)OC(C)=O)cccc2O1
InChIInChI=1S/C33H28N2O14/c1-16(36)47-17(15-46-21-9-7-11-23-28(21)19(37)13-25(49-23)32(41)44-5)14-45-20-8-6-10-22-26(20)18(12-24(48-22)31(40)43-4)27-29(38)34(2)33(42)35(3)30(27)39/h6-13,17H,14-15H2,1-5H3
InChIKeyXNFGVJYFVAZVJA-UHFFFAOYSA-N
MW676.59 g/mol
LogP2.22
Rot. Bonds9

About methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate

methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate (PubChem CID 10794620) has the molecular formula C33H28N2O14 and a molecular weight of 676.59 g/mol. Its IUPAC name is methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate
PubChem CID10794620
Molecular FormulaC33H28N2O14
Molecular Weight676.59 g/mol
Exact Mass676.15
IUPAC Namemethyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate
SMILESCOC(=O)C1=CC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2c(OCC(COc3cccc4oc(C(=O)OC)cc(=O)c34)OC(C)=O)cccc2O1
InChIInChI=1S/C33H28N2O14/c1-16(36)47-17(15-46-21-9-7-11-23-28(21)19(37)13-25(49-23)32(41)44-5)14-45-20-8-6-10-22-26(20)18(12-24(48-22)31(40)43-4)27-29(38)34(2)33(42)35(3)30(27)39/h6-13,17H,14-15H2,1-5H3
InChIKeyXNFGVJYFVAZVJA-UHFFFAOYSA-N
XLogP2.22
TPSA194.49 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.59
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate?
The IUPAC name of methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate (CID 10794620) is methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate?
The canonical SMILES for methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate is COC(=O)C1=CC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2c(OCC(COc3cccc4oc(C(=O)OC)cc(=O)c34)OC(C)=O)cccc2O1.
What is the InChIKey of methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate?
The InChIKey is XNFGVJYFVAZVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O14/c1-16(36)47-17(15-46-21-9-7-11-23-28(21)19(37)13-25(49-23)32(41)44-5)14-45-20-8-6-10-22-26(20)18(12-24(48-22)31(40)43-4)27-29(38)34(2)33(42)35(3)30(27)39/h6-13,17H,14-15H2,1-5H3.
What are the key properties of methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate?
methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate has a molecular weight of 676.59 g/mol, XLogP of 2.22, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate is sourced from PubChem (CID 10794620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).