(2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate

C29H30F6N2O4 — CID 58773099

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate
SMILESCC[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2C(C)C)OC(C)(C)O1
InChIInChI=1S/C29H30F6N2O4/c1-6-17-13-18(41-29(4,5)40-17)11-12-37-25(14(2)3)24(36-27(37)15-7-9-16(30)10-8-15)28(38)39-26-22(34)20(32)19(31)21(33)23(26)35/h7-10,14,17-18H,6,11-13H2,1-5H3/t17-,18+/m0/s1
InChIKeyOELGOUMKHCWOID-ZWKOTPCHSA-N
MW584.56 g/mol
LogP7.44
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate (PubChem CID 58773099) has the molecular formula C29H30F6N2O4 and a molecular weight of 584.56 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate
PubChem CID58773099
Molecular FormulaC29H30F6N2O4
Molecular Weight584.56 g/mol
Exact Mass584.21
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate
SMILESCC[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2C(C)C)OC(C)(C)O1
InChIInChI=1S/C29H30F6N2O4/c1-6-17-13-18(41-29(4,5)40-17)11-12-37-25(14(2)3)24(36-27(37)15-7-9-16(30)10-8-15)28(38)39-26-22(34)20(32)19(31)21(33)23(26)35/h7-10,14,17-18H,6,11-13H2,1-5H3/t17-,18+/m0/s1
InChIKeyOELGOUMKHCWOID-ZWKOTPCHSA-N
XLogP7.44
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate (CID 58773099) is (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate is CC[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2C(C)C)OC(C)(C)O1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate?
The InChIKey is OELGOUMKHCWOID-ZWKOTPCHSA-N. The full InChI is InChI=1S/C29H30F6N2O4/c1-6-17-13-18(41-29(4,5)40-17)11-12-37-25(14(2)3)24(36-27(37)15-7-9-16(30)10-8-15)28(38)39-26-22(34)20(32)19(31)21(33)23(26)35/h7-10,14,17-18H,6,11-13H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate has a molecular weight of 584.56 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 58773099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).