methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate

C23H25F3INO5 — CID 86642918

IUPACmethyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate
SMILESCOC(=O)CCC(C)(c1ccc2c(I)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)[N+](=O)[O-]
InChIInChI=1S/C23H25F3INO5/c1-22(28(30)31,12-11-20(29)32-2)16-6-9-18-14(13-16)3-10-19(21(18)27)33-17-7-4-15(5-8-17)23(24,25)26/h3,6,9-10,13,15,17H,4-5,7-8,11-12H2,1-2H3
InChIKeyTUUGODZXNOIJFO-UHFFFAOYSA-N
MW579.35 g/mol
LogP6.39
Rot. Bonds7

About methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate

methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate (PubChem CID 86642918) has the molecular formula C23H25F3INO5 and a molecular weight of 579.35 g/mol. Its IUPAC name is methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate.

Molecular Properties

Compound Namemethyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate
PubChem CID86642918
Molecular FormulaC23H25F3INO5
Molecular Weight579.35 g/mol
Exact Mass579.07
IUPAC Namemethyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate
SMILESCOC(=O)CCC(C)(c1ccc2c(I)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)[N+](=O)[O-]
InChIInChI=1S/C23H25F3INO5/c1-22(28(30)31,12-11-20(29)32-2)16-6-9-18-14(13-16)3-10-19(21(18)27)33-17-7-4-15(5-8-17)23(24,25)26/h3,6,9-10,13,15,17H,4-5,7-8,11-12H2,1-2H3
InChIKeyTUUGODZXNOIJFO-UHFFFAOYSA-N
XLogP6.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.35
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate?
The IUPAC name of methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate (CID 86642918) is methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate.
What is the SMILES notation for methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate?
The canonical SMILES for methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate is COC(=O)CCC(C)(c1ccc2c(I)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)[N+](=O)[O-].
What is the InChIKey of methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate?
The InChIKey is TUUGODZXNOIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3INO5/c1-22(28(30)31,12-11-20(29)32-2)16-6-9-18-14(13-16)3-10-19(21(18)27)33-17-7-4-15(5-8-17)23(24,25)26/h3,6,9-10,13,15,17H,4-5,7-8,11-12H2,1-2H3.
What are the key properties of methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate?
methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate has a molecular weight of 579.35 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]-4-nitropentanoate is sourced from PubChem (CID 86642918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).