ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate

C28H27NO5 — CID 90722936

IUPACethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)c2ccc(C)cc2)C1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C28H27NO5/c1-6-33-28(32)24-18(5)29-17(4)23(26(31)19-12-10-15(2)11-13-19)25(24)21-9-7-8-20-22(30)14-16(3)34-27(20)21/h7-14,24-25H,6H2,1-5H3
InChIKeyGJQSRIVRROVFOI-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.30
Rot. Bonds5

About ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate

ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 90722936) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate
PubChem CID90722936
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Nameethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)c2ccc(C)cc2)C1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C28H27NO5/c1-6-33-28(32)24-18(5)29-17(4)23(26(31)19-12-10-15(2)11-13-19)25(24)21-9-7-8-20-22(30)14-16(3)34-27(20)21/h7-14,24-25H,6H2,1-5H3
InChIKeyGJQSRIVRROVFOI-UHFFFAOYSA-N
XLogP5.30
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91320214
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
CID 90873146
propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 90814243
methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91407632
8-(6-acetyl-2-amino-7-methyl-4-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidin-5-yl)-2-methylchromen-4-one
CID 91145888
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
CID 66992017
diethyl 4-(2-fluoro-4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91062446
cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
CID 91573821
8-(5-ethoxy-2,3-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl)-2-methylchromen-4-one
CID 69090450
ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate
CID 91325089

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate (CID 90722936) is ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate is CCOC(=O)C1C(C)=NC(C)=C(C(=O)c2ccc(C)cc2)C1c1cccc2c(=O)cc(C)oc12.
What is the InChIKey of ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is GJQSRIVRROVFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-6-33-28(32)24-18(5)29-17(4)23(26(31)19-12-10-15(2)11-13-19)25(24)21-9-7-8-20-22(30)14-16(3)34-27(20)21/h7-14,24-25H,6H2,1-5H3.
What are the key properties of ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate?
ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 90722936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).