diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C29H26F3NO7 — CID 90960210

IUPACdiethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COc2cc(=O)oc3ccccc23)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C29H26F3NO7/c1-4-37-27(35)24-16(3)33-20(15-39-22-14-23(34)40-21-13-9-7-11-18(21)22)26(28(36)38-5-2)25(24)17-10-6-8-12-19(17)29(30,31)32/h6-14,24-25H,4-5,15H2,1-3H3
InChIKeyMHQNPHRIUDVHKO-UHFFFAOYSA-N
MW557.52 g/mol
LogP5.45
Rot. Bonds8

About diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 90960210) has the molecular formula C29H26F3NO7 and a molecular weight of 557.52 g/mol. Its IUPAC name is diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID90960210
Molecular FormulaC29H26F3NO7
Molecular Weight557.52 g/mol
Exact Mass557.17
IUPAC Namediethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COc2cc(=O)oc3ccccc23)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C29H26F3NO7/c1-4-37-27(35)24-16(3)33-20(15-39-22-14-23(34)40-21-13-9-7-11-18(21)22)26(28(36)38-5-2)25(24)17-10-6-8-12-19(17)29(30,31)32/h6-14,24-25H,4-5,15H2,1-3H3
InChIKeyMHQNPHRIUDVHKO-UHFFFAOYSA-N
XLogP5.45
TPSA104.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57121536
5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57098445
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
4-ethoxychromen-2-one
CID 688703
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 78470822
diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 15050326
ethyl 4-(furan-2-yl)-2-oxo-6-[[2-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55578768
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610
ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 90960210) is diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COc2cc(=O)oc3ccccc23)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MHQNPHRIUDVHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO7/c1-4-37-27(35)24-16(3)33-20(15-39-22-14-23(34)40-21-13-9-7-11-18(21)22)26(28(36)38-5-2)25(24)17-10-6-8-12-19(17)29(30,31)32/h6-14,24-25H,4-5,15H2,1-3H3.
What are the key properties of diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 557.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 90960210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).