tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H37NO4 — CID 158835308

IUPACtert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccc(-c3ccc(C)cc3)cc2c1
InChIInChI=1S/C36H37NO4/c1-6-40-34(38)31-22-30-21-29(26-9-7-24(2)8-10-26)15-16-32(30)33(23-31)28-13-11-25(12-14-28)27-17-19-37(20-18-27)35(39)41-36(3,4)5/h7-17,21-23H,6,18-20H2,1-5H3
InChIKeyIXOCYTFFKMQAFR-UHFFFAOYSA-N
MW547.70 g/mol
LogP8.68
Rot. Bonds5

About tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 158835308) has the molecular formula C36H37NO4 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID158835308
Molecular FormulaC36H37NO4
Molecular Weight547.70 g/mol
Exact Mass547.27
IUPAC Nametert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccc(-c3ccc(C)cc3)cc2c1
InChIInChI=1S/C36H37NO4/c1-6-40-34(38)31-22-30-21-29(26-9-7-24(2)8-10-26)15-16-32(30)33(23-31)28-13-11-25(12-14-28)27-17-19-37(20-18-27)35(39)41-36(3,4)5/h7-17,21-23H,6,18-20H2,1-5H3
InChIKeyIXOCYTFFKMQAFR-UHFFFAOYSA-N
XLogP8.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
[2-(Dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 164585412
3-[2-[3-(Anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate
CID 11592513
Bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride
CID 23620083
3-[2-(dimethylamino)ethyl]-6,7-dimethyl-3-naphthalen-2-yl-4H-isochromen-1-one;hydrochloride
CID 49799288
4-(4-(1-(Tert-butoxycarbonyl)piperidin-4-YL)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 59590494
Rmi 9563
CID 125112
Bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate
CID 515653
[1-[Benzyl(methyl)amino]-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 4785034
3-[4-[3-(Anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate
CID 11614198
Naphthalene-2-carboxylic acid 1-methyl-piperidin-4-yl ester
CID 13640195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 158835308) is tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)c1cc(-c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccc(-c3ccc(C)cc3)cc2c1.
What is the InChIKey of tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IXOCYTFFKMQAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO4/c1-6-40-34(38)31-22-30-21-29(26-9-7-24(2)8-10-26)15-16-32(30)33(23-31)28-13-11-25(12-14-28)27-17-19-37(20-18-27)35(39)41-36(3,4)5/h7-17,21-23H,6,18-20H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 158835308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).