[2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate

C31H34ClF2NO6 — CID 123216371

About [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate

[2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate (PubChem CID 123216371) has the molecular formula C31H34ClF2NO6 and a molecular weight of 590.06 g/mol. Its IUPAC name is [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate.

Molecular Properties

• Compound Name: [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate
• PubChem CID: 123216371
• Molecular Formula: C31H34ClF2NO6
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.20
• IUPAC Name: [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate
• SMILES: CCC(=O)OCC(=O)C12ON(c3ccc(Cl)cc3)CC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
• InChI: InChI=1S/C31H34ClF2NO6/c1-4-27(39)40-16-26(38)31-17(15-35(41-31)19-7-5-18(32)6-8-19)11-21-22-13-24(33)23-12-20(36)9-10-28(23,2)30(22,34)25(37)14-29(21,31)3/h5-10,12,17,21-22,24-25,37H,4,11,13-16H2,1-3H3
• InChIKey: RFMJKORAVHYMCE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate?

The IUPAC name of [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate (CID 123216371) is [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate.

What is the SMILES notation for [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate?

The canonical SMILES for [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)C12ON(c3ccc(Cl)cc3)CC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C.

What is the InChIKey of [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate?

The InChIKey is RFMJKORAVHYMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2NO6/c1-4-27(39)40-16-26(38)31-17(15-35(41-31)19-7-5-18(32)6-8-19)11-21-22-13-24(33)23-12-20(36)9-10-28(23,2)30(22,34)25(37)14-29(21,31)3/h5-10,12,17,21-22,24-25,37H,4,11,13-16H2,1-3H3.

What are the key properties of [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate?

[2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate has a molecular weight of 590.06 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 123216371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).