3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C28H27NO7 — CID 23438914

IUPAC3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2cc(=O)oc3ccccc23)C1c1ccccc1
InChIInChI=1S/C28H27NO7/c1-17-24(27(31)33-3)26(19-10-5-4-6-11-19)25(18(2)29-17)28(32)35-15-9-14-34-22-16-23(30)36-21-13-8-7-12-20(21)22/h4-8,10-13,16,26,29H,9,14-15H2,1-3H3
InChIKeyAXVLUWDCHBVNDY-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.21
Rot. Bonds8

About 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23438914) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID23438914
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2cc(=O)oc3ccccc23)C1c1ccccc1
InChIInChI=1S/C28H27NO7/c1-17-24(27(31)33-3)26(19-10-5-4-6-11-19)25(18(2)29-17)28(32)35-15-9-14-34-22-16-23(30)36-21-13-8-7-12-20(21)22/h4-8,10-13,16,26,29H,9,14-15H2,1-3H3
InChIKeyAXVLUWDCHBVNDY-UHFFFAOYSA-N
XLogP4.21
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 23438929
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 23438919
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
4-ethoxychromen-2-one
CID 688703
4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal
CID 164525573
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 23438914) is 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2cc(=O)oc3ccccc23)C1c1ccccc1.
What is the InChIKey of 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AXVLUWDCHBVNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7/c1-17-24(27(31)33-3)26(19-10-5-4-6-11-19)25(18(2)29-17)28(32)35-15-9-14-34-22-16-23(30)36-21-13-8-7-12-20(21)22/h4-8,10-13,16,26,29H,9,14-15H2,1-3H3.
What are the key properties of 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 489.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[3-(2-oxochromen-4-yl)oxypropyl] 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23438914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).