(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione

C40H40F2N8O10 — CID 58075874

IUPAC(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)Nc1ccc([N+](=O)[O-])c2nonc12)CCC(=O)[C@@H](O)[C@@H](COCc1ccccc1)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C40H40F2N8O10/c1-40(2,16-14-27(51)20-26(19-24-18-25(41)8-9-28(24)42)43-29-10-12-32(49(54)55)37-35(29)45-59-47-37)17-15-34(52)39(53)31(22-58-21-23-6-4-3-5-7-23)44-30-11-13-33(50(56)57)38-36(30)46-60-48-38/h3-13,18,26,31,39,43-44,53H,14-17,19-22H2,1-2H3/t26?,31-,39+/m1/s1
InChIKeyLHASSHBBCXNWRT-ZIGAGZTESA-N
MW830.80 g/mol
LogP7.05
Rot. Bonds22

About (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione

(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione (PubChem CID 58075874) has the molecular formula C40H40F2N8O10 and a molecular weight of 830.80 g/mol. Its IUPAC name is (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione.

Molecular Properties

Compound Name(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione
PubChem CID58075874
Molecular FormulaC40H40F2N8O10
Molecular Weight830.80 g/mol
Exact Mass830.28
IUPAC Name(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)Nc1ccc([N+](=O)[O-])c2nonc12)CCC(=O)[C@@H](O)[C@@H](COCc1ccccc1)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C40H40F2N8O10/c1-40(2,16-14-27(51)20-26(19-24-18-25(41)8-9-28(24)42)43-29-10-12-32(49(54)55)37-35(29)45-59-47-37)17-15-34(52)39(53)31(22-58-21-23-6-4-3-5-7-23)44-30-11-13-33(50(56)57)38-36(30)46-60-48-38/h3-13,18,26,31,39,43-44,53H,14-17,19-22H2,1-2H3/t26?,31-,39+/m1/s1
InChIKeyLHASSHBBCXNWRT-ZIGAGZTESA-N
XLogP7.05
TPSA251.78 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.80
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione?
The IUPAC name of (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione (CID 58075874) is (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione.
What is the SMILES notation for (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione?
The canonical SMILES for (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione is CC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)Nc1ccc([N+](=O)[O-])c2nonc12)CCC(=O)[C@@H](O)[C@@H](COCc1ccccc1)Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione?
The InChIKey is LHASSHBBCXNWRT-ZIGAGZTESA-N. The full InChI is InChI=1S/C40H40F2N8O10/c1-40(2,16-14-27(51)20-26(19-24-18-25(41)8-9-28(24)42)43-29-10-12-32(49(54)55)37-35(29)45-59-47-37)17-15-34(52)39(53)31(22-58-21-23-6-4-3-5-7-23)44-30-11-13-33(50(56)57)38-36(30)46-60-48-38/h3-13,18,26,31,39,43-44,53H,14-17,19-22H2,1-2H3/t26?,31-,39+/m1/s1.
What are the key properties of (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione?
(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione has a molecular weight of 830.80 g/mol, XLogP of 7.05, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione is sourced from PubChem (CID 58075874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).