5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C29H28FN3O4 — CID 19100072

IUPAC5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccc(Cn3ccnc3)cc2)C1c1cccc(F)c1
InChIInChI=1S/C29H28FN3O4/c1-19-25(28(34)36-3)27(23-7-4-8-24(30)16-23)26(20(2)32-19)29(35)37-15-5-6-21-9-11-22(12-10-21)17-33-14-13-31-18-33/h4-14,16,18,27,32H,15,17H2,1-3H3/b6-5+
InChIKeyMSWFRFDPPKELRV-AATRIKPKSA-N
MW501.56 g/mol
LogP4.73
Rot. Bonds8

About 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19100072) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19100072
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Name5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccc(Cn3ccnc3)cc2)C1c1cccc(F)c1
InChIInChI=1S/C29H28FN3O4/c1-19-25(28(34)36-3)27(23-7-4-8-24(30)16-23)26(20(2)32-19)29(35)37-15-5-6-21-9-11-22(12-10-21)17-33-14-13-31-18-33/h4-14,16,18,27,32H,15,17H2,1-3H3/b6-5+
InChIKeyMSWFRFDPPKELRV-AATRIKPKSA-N
XLogP4.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19100072) is 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccc(Cn3ccnc3)cc2)C1c1cccc(F)c1.
What is the InChIKey of 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MSWFRFDPPKELRV-AATRIKPKSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-19-25(28(34)36-3)27(23-7-4-8-24(30)16-23)26(20(2)32-19)29(35)37-15-5-6-21-9-11-22(12-10-21)17-33-14-13-31-18-33/h4-14,16,18,27,32H,15,17H2,1-3H3/b6-5+.
What are the key properties of 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 501.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19100072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).