ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate

C20H25NO3 — CID 7432539

IUPACethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCCC(=O)C1C(C)=NC(C)=C(C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C20H25NO3/c1-5-10-16(22)17-13(3)21-14(4)18(20(23)24-6-2)19(17)15-11-8-7-9-12-15/h7-9,11-12,17,19H,5-6,10H2,1-4H3/t17?,19-/m1/s1
InChIKeyARHHXGNXQQAAEG-WHCXFUJUSA-N
MW327.42 g/mol
LogP4.07
Rot. Bonds6

About ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate

ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 7432539) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate
PubChem CID7432539
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCCC(=O)C1C(C)=NC(C)=C(C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C20H25NO3/c1-5-10-16(22)17-13(3)21-14(4)18(20(23)24-6-2)19(17)15-11-8-7-9-12-15/h7-9,11-12,17,19H,5-6,10H2,1-4H3/t17?,19-/m1/s1
InChIKeyARHHXGNXQQAAEG-WHCXFUJUSA-N
XLogP4.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate (CID 7432539) is ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate is CCCC(=O)C1C(C)=NC(C)=C(C(=O)OCC)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is ARHHXGNXQQAAEG-WHCXFUJUSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-10-16(22)17-13(3)21-14(4)18(20(23)24-6-2)19(17)15-11-8-7-9-12-15/h7-9,11-12,17,19H,5-6,10H2,1-4H3/t17?,19-/m1/s1.
What are the key properties of ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate?
ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 7432539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).