(4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

C98H89F2N5O20 — CID 165006760

About (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

(4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (PubChem CID 165006760) has the molecular formula C98H89F2N5O20 and a molecular weight of 1694.80 g/mol. Its IUPAC name is (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
• PubChem CID: 165006760
• Molecular Formula: C98H89F2N5O20
• Molecular Weight: 1694.80 g/mol
• Exact Mass: 1693.61
• IUPAC Name: (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
• SMILES: COCCCCc1ccc2c(ccc3onc([C@@H]4CCC(=O)CC4=O)c32)c1.COCCCCc1ccc2c(ccc3onc([C@H]4CCC(=O)CC4=O)c32)c1.COc1ccc2c(ccc3onc([C@@H]4CCC(=O)CC4=O)c32)c1.COc1ccc2c(ccc3onc([C@H]4CCC(=O)CC4=O)c32)c1.O=C1CC[C@H](c2noc3ccc4cc(OC(F)F)ccc4c23)C(=O)C1
• InChI: InChI=1S/2C22H23NO4.C18H13F2NO4.2C18H15NO4/c2*1-26-11-3-2-4-14-5-8-17-15(12-14)6-10-20-21(17)22(23-27-20)18-9-7-16(24)13-19(18)25;19-18(20)24-11-3-5-12-9(7-11)1-6-15-16(12)17(21-25-15)13-4-2-10(22)8-14(13)23;2*1-22-12-4-6-13-10(8-12)2-7-16-17(13)18(19-23-16)14-5-3-11(20)9-15(14)21/h2*5-6,8,10,12,18H,2-4,7,9,11,13H2,1H3;1,3,5-7,13,18H,2,4,8H2;2*2,4,6-8,14H,3,5,9H2,1H3/t2*18-;13-;2*14-/m10010/s1
• InChIKey: JBSCGEQWCAUFRX-FSLOBTDXSA-N
• XLogP: 19.49
• TPSA: 347.00 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.80
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

The IUPAC name of (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (CID 165006760) is (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.

What is the SMILES notation for (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

The canonical SMILES for (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is COCCCCc1ccc2c(ccc3onc([C@@H]4CCC(=O)CC4=O)c32)c1.COCCCCc1ccc2c(ccc3onc([C@H]4CCC(=O)CC4=O)c32)c1.COc1ccc2c(ccc3onc([C@@H]4CCC(=O)CC4=O)c32)c1.COc1ccc2c(ccc3onc([C@H]4CCC(=O)CC4=O)c32)c1.O=C1CC[C@H](c2noc3ccc4cc(OC(F)F)ccc4c23)C(=O)C1.

What is the InChIKey of (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

The InChIKey is JBSCGEQWCAUFRX-FSLOBTDXSA-N. The full InChI is InChI=1S/2C22H23NO4.C18H13F2NO4.2C18H15NO4/c2*1-26-11-3-2-4-14-5-8-17-15(12-14)6-10-20-21(17)22(23-27-20)18-9-7-16(24)13-19(18)25;19-18(20)24-11-3-5-12-9(7-11)1-6-15-16(12)17(21-25-15)13-4-2-10(22)8-14(13)23;2*1-22-12-4-6-13-10(8-12)2-7-16-17(13)18(19-23-16)14-5-3-11(20)9-15(14)21/h2*5-6,8,10,12,18H,2-4,7,9,11,13H2,1H3;1,3,5-7,13,18H,2,4,8H2;2*2,4,6-8,14H,3,5,9H2,1H3/t2*18-;13-;2*14-/m10010/s1.

What are the key properties of (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

(4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione has a molecular weight of 1694.80 g/mol, XLogP of 19.49, 19 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 165006760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).