ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate

C28H29NO3 — CID 132500030

IUPACethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)c2cccc(C)c2[C@H]1c1ccccc1
InChIInChI=1S/C28H29NO3/c1-5-32-28(30)26-20(3)29(18-21-14-16-23(31-4)17-15-21)24-13-9-10-19(2)25(24)27(26)22-11-7-6-8-12-22/h6-17,27H,5,18H2,1-4H3/t27-/m1/s1
InChIKeyMFUBNMOZKRAFSP-HHHXNRCGSA-N
MW427.54 g/mol
LogP5.99
Rot. Bonds6

About ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate

ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate (PubChem CID 132500030) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate
PubChem CID132500030
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Nameethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)c2cccc(C)c2[C@H]1c1ccccc1
InChIInChI=1S/C28H29NO3/c1-5-32-28(30)26-20(3)29(18-21-14-16-23(31-4)17-15-21)24-13-9-10-19(2)25(24)27(26)22-11-7-6-8-12-22/h6-17,27H,5,18H2,1-4H3/t27-/m1/s1
InChIKeyMFUBNMOZKRAFSP-HHHXNRCGSA-N
XLogP5.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 11190962
ethyl 4-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4H-quinoline-3-carboxylate
CID 122181893
diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390
benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854146
ethyl 4-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-4H-quinoline-3-carboxylate
CID 122181888
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
ethyl 2-(fluoromethyl)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3-carboxylate
CID 126649743
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
ethyl 1-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 3271380

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate (CID 132500030) is ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)c2cccc(C)c2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate?
The InChIKey is MFUBNMOZKRAFSP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29NO3/c1-5-32-28(30)26-20(3)29(18-21-14-16-23(31-4)17-15-21)24-13-9-10-19(2)25(24)27(26)22-11-7-6-8-12-22/h6-17,27H,5,18H2,1-4H3/t27-/m1/s1.
What are the key properties of ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate?
ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate is sourced from PubChem (CID 132500030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).