5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H40F3N3O9 — CID 154298296

IUPAC5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OC(C)C)C1c1cc(OCCCCNCC(O)COc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C33H40F3N3O9/c1-5-45-31(41)29-28(27(32(42)48-20(2)3)21(4)38-30(29)33(34,35)36)25-17-24(13-14-26(25)39(43)44)46-16-10-9-15-37-18-22(40)19-47-23-11-7-6-8-12-23/h6-8,11-14,17,20,22,28,37-38,40H,5,9-10,15-16,18-19H2,1-4H3
InChIKeyYMSZRYJOCLKXQB-UHFFFAOYSA-N
MW679.69 g/mol
LogP5.08
Rot. Bonds17

About 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154298296) has the molecular formula C33H40F3N3O9 and a molecular weight of 679.69 g/mol. Its IUPAC name is 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID154298296
Molecular FormulaC33H40F3N3O9
Molecular Weight679.69 g/mol
Exact Mass679.27
IUPAC Name5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OC(C)C)C1c1cc(OCCCCNCC(O)COc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C33H40F3N3O9/c1-5-45-31(41)29-28(27(32(42)48-20(2)3)21(4)38-30(29)33(34,35)36)25-17-24(13-14-26(25)39(43)44)46-16-10-9-15-37-18-22(40)19-47-23-11-7-6-8-12-23/h6-8,11-14,17,20,22,28,37-38,40H,5,9-10,15-16,18-19H2,1-4H3
InChIKeyYMSZRYJOCLKXQB-UHFFFAOYSA-N
XLogP5.08
TPSA158.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.69
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

diethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67860339
3-O-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680744
3-O-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680694
dimethyl 4-[3-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14050488
dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54164736
4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70419844
4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70420222
3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70094281
diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67860298
dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 139662819
4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 67860375
5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139646713

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 154298296) is 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OC(C)C)C1c1cc(OCCCCNCC(O)COc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YMSZRYJOCLKXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N3O9/c1-5-45-31(41)29-28(27(32(42)48-20(2)3)21(4)38-30(29)33(34,35)36)25-17-24(13-14-26(25)39(43)44)46-16-10-9-15-37-18-22(40)19-47-23-11-7-6-8-12-23/h6-8,11-14,17,20,22,28,37-38,40H,5,9-10,15-16,18-19H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 679.69 g/mol, XLogP of 5.08, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 154298296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).