5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H27NO6 — CID 3066648

IUPAC5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C28H27NO6/c1-6-34-28(32)22-17(4)29-16(3)21(27(31)33-5)23(22)19-13-10-14-20-24(30)15(2)25(35-26(19)20)18-11-8-7-9-12-18/h7-14,23,29H,6H2,1-5H3
InChIKeyQCGPDCMWVSEEGP-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.74
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3066648) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3066648
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C28H27NO6/c1-6-34-28(32)22-17(4)29-16(3)21(27(31)33-5)23(22)19-13-10-14-20-24(30)15(2)25(35-26(19)20)18-11-8-7-9-12-18/h7-14,23,29H,6H2,1-5H3
InChIKeyQCGPDCMWVSEEGP-UHFFFAOYSA-N
XLogP4.74
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 3066648) is 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QCGPDCMWVSEEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-6-34-28(32)22-17(4)29-16(3)21(27(31)33-5)23(22)19-13-10-14-20-24(30)15(2)25(35-26(19)20)18-11-8-7-9-12-18/h7-14,23,29H,6H2,1-5H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 473.53 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3066648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).