3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C38H39NO8 — CID 23438938

IUPAC3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)Oc2ccc3c(C)c(C)c(=O)oc3c2C)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C38H39NO8/c1-8-43-37(41)32-24(5)39-25(6)33(34(32)29-16-12-13-17-31(29)44-20-27-14-10-9-11-15-27)38(42)46-26(7)45-30-19-18-28-21(2)22(3)36(40)47-35(28)23(30)4/h9-19,26,34,39H,8,20H2,1-7H3
InChIKeySCKDMYRDLXQVRG-UHFFFAOYSA-N
MW637.73 g/mol
LogP7.06
Rot. Bonds10

About 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23438938) has the molecular formula C38H39NO8 and a molecular weight of 637.73 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID23438938
Molecular FormulaC38H39NO8
Molecular Weight637.73 g/mol
Exact Mass637.27
IUPAC Name3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)Oc2ccc3c(C)c(C)c(=O)oc3c2C)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C38H39NO8/c1-8-43-37(41)32-24(5)39-25(6)33(34(32)29-16-12-13-17-31(29)44-20-27-14-10-9-11-15-27)38(42)46-26(7)45-30-19-18-28-21(2)22(3)36(40)47-35(28)23(30)4/h9-19,26,34,39H,8,20H2,1-7H3
InChIKeySCKDMYRDLXQVRG-UHFFFAOYSA-N
XLogP7.06
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 67932000
3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen
CID 162519189
ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate
CID 102381033
ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
CID 2915646
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371
ethyl 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3143461
3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705465
benzyl 6-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844865
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995520
propyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3128851

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 23438938) is 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)Oc2ccc3c(C)c(C)c(=O)oc3c2C)C1c1ccccc1OCc1ccccc1.
What is the InChIKey of 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SCKDMYRDLXQVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO8/c1-8-43-37(41)32-24(5)39-25(6)33(34(32)29-16-12-13-17-31(29)44-20-27-14-10-9-11-15-27)38(42)46-26(7)45-30-19-18-28-21(2)22(3)36(40)47-35(28)23(30)4/h9-19,26,34,39H,8,20H2,1-7H3.
What are the key properties of 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 637.73 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23438938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).