3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C33H29F13N2O7 — CID 54297056

IUPAC3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCO[C@H](COC(=O)C1C(C)=NC(C)=C(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C33H29F13N2O7/c1-17-23(26(49)54-14-8-13-28(34,35)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)46)25(20-11-7-12-21(15-20)48(51)52)24(18(2)47-17)27(50)55-16-22(53-3)19-9-5-4-6-10-19/h4-7,9-12,15,22,24-25H,8,13-14,16H2,1-3H3/t22-,24?,25?/m1/s1
InChIKeySBNBGOSWXFOKLA-PBGLPUTKSA-N
MW812.58 g/mol
LogP9.04
Rot. Bonds16

About 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54297056) has the molecular formula C33H29F13N2O7 and a molecular weight of 812.58 g/mol. Its IUPAC name is 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54297056
Molecular FormulaC33H29F13N2O7
Molecular Weight812.58 g/mol
Exact Mass812.18
IUPAC Name3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCO[C@H](COC(=O)C1C(C)=NC(C)=C(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C33H29F13N2O7/c1-17-23(26(49)54-14-8-13-28(34,35)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)46)25(20-11-7-12-21(15-20)48(51)52)24(18(2)47-17)27(50)55-16-22(53-3)19-9-5-4-6-10-19/h4-7,9-12,15,22,24-25H,8,13-14,16H2,1-3H3/t22-,24?,25?/m1/s1
InChIKeySBNBGOSWXFOKLA-PBGLPUTKSA-N
XLogP9.04
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.58
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 88617515
5-O-[4-[3,3-diphenylpropyl(methyl)amino]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54364331
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-[3-[4,4-diphenylbutan-2-yl(methyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57036049
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
5-O-[3-(4-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
2-[[3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]-2-phenylacetic acid
CID 54101820
5-O-[3-[4-(2-methoxyethyl)phenoxy]propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54261602
methyl 5-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 57303926

Frequently Asked Questions

What is the IUPAC name of 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54297056) is 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CO[C@H](COC(=O)C1C(C)=NC(C)=C(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SBNBGOSWXFOKLA-PBGLPUTKSA-N. The full InChI is InChI=1S/C33H29F13N2O7/c1-17-23(26(49)54-14-8-13-28(34,35)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)46)25(20-11-7-12-21(15-20)48(51)52)24(18(2)47-17)27(50)55-16-22(53-3)19-9-5-4-6-10-19/h4-7,9-12,15,22,24-25H,8,13-14,16H2,1-3H3/t22-,24?,25?/m1/s1.
What are the key properties of 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 812.58 g/mol, XLogP of 9.04, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2S)-2-methoxy-2-phenylethyl] 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54297056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).