[13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate

C46H68F2N2O7 — CID 58076012

IUPAC[13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate
SMILESCCCCCC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)C(OC(=O)CCCCC)C(COCc1ccccc1)NC(=O)CCCCC)Cc1cc(F)ccc1F
InChIInChI=1S/C46H68F2N2O7/c1-6-9-13-20-42(53)49-37(30-35-29-36(47)23-24-39(35)48)31-38(51)25-27-46(4,5)28-26-41(52)45(57-44(55)22-15-11-8-3)40(50-43(54)21-14-10-7-2)33-56-32-34-18-16-12-17-19-34/h12,16-19,23-24,29,37,40,45H,6-11,13-15,20-22,25-28,30-33H2,1-5H3,(H,49,53)(H,50,54)
InChIKeySAHNCRUNJQYYAS-UHFFFAOYSA-N
MW799.05 g/mol
LogP9.46
Rot. Bonds31

About [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate

[13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate (PubChem CID 58076012) has the molecular formula C46H68F2N2O7 and a molecular weight of 799.05 g/mol. Its IUPAC name is [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate.

Molecular Properties

Compound Name[13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate
PubChem CID58076012
Molecular FormulaC46H68F2N2O7
Molecular Weight799.05 g/mol
Exact Mass798.50
IUPAC Name[13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate
SMILESCCCCCC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)C(OC(=O)CCCCC)C(COCc1ccccc1)NC(=O)CCCCC)Cc1cc(F)ccc1F
InChIInChI=1S/C46H68F2N2O7/c1-6-9-13-20-42(53)49-37(30-35-29-36(47)23-24-39(35)48)31-38(51)25-27-46(4,5)28-26-41(52)45(57-44(55)22-15-11-8-3)40(50-43(54)21-14-10-7-2)33-56-32-34-18-16-12-17-19-34/h12,16-19,23-24,29,37,40,45H,6-11,13-15,20-22,25-28,30-33H2,1-5H3,(H,49,53)(H,50,54)
InChIKeySAHNCRUNJQYYAS-UHFFFAOYSA-N
XLogP9.46
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.05
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate?
The IUPAC name of [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate (CID 58076012) is [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate.
What is the SMILES notation for [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate?
The canonical SMILES for [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate is CCCCCC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)C(OC(=O)CCCCC)C(COCc1ccccc1)NC(=O)CCCCC)Cc1cc(F)ccc1F.
What is the InChIKey of [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate?
The InChIKey is SAHNCRUNJQYYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68F2N2O7/c1-6-9-13-20-42(53)49-37(30-35-29-36(47)23-24-39(35)48)31-38(51)25-27-46(4,5)28-26-41(52)45(57-44(55)22-15-11-8-3)40(50-43(54)21-14-10-7-2)33-56-32-34-18-16-12-17-19-34/h12,16-19,23-24,29,37,40,45H,6-11,13-15,20-22,25-28,30-33H2,1-5H3,(H,49,53)(H,50,54).
What are the key properties of [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate?
[13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate has a molecular weight of 799.05 g/mol, XLogP of 9.46, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2,5-difluorophenyl)-2,12-bis(hexanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] hexanoate is sourced from PubChem (CID 58076012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).