[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate

C31H39FO5 — CID 164822911

About [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate

[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 164822911) has the molecular formula C31H39FO5 and a molecular weight of 510.65 g/mol. Its IUPAC name is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate
• PubChem CID: 164822911
• Molecular Formula: C31H39FO5
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.28
• IUPAC Name: [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate
• SMILES: COc1ccc(F)c(C2CCC(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)CC2)c1
• InChI: InChI=1S/C31H39FO5/c1-19(29(33)37-31(2,3)4)28(21-11-12-21)23-7-6-8-25(17-23)36-30(34)22-13-9-20(10-14-22)26-18-24(35-5)15-16-27(26)32/h6-8,15-22,28H,9-14H2,1-5H3/t19-,20?,22?,28?/m0/s1
• InChIKey: GESNUCUNEZZCAA-KUJMEVIWSA-N
• XLogP: 7.19
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate?

The IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate (CID 164822911) is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate?

The canonical SMILES for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate is COc1ccc(F)c(C2CCC(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)CC2)c1.

What is the InChIKey of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate?

The InChIKey is GESNUCUNEZZCAA-KUJMEVIWSA-N. The full InChI is InChI=1S/C31H39FO5/c1-19(29(33)37-31(2,3)4)28(21-11-12-21)23-7-6-8-25(17-23)36-30(34)22-13-9-20(10-14-22)26-18-24(35-5)15-16-27(26)32/h6-8,15-22,28H,9-14H2,1-5H3/t19-,20?,22?,28?/m0/s1.

What are the key properties of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate?

[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 510.65 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 164822911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).