1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one

C42H44F8O6 — CID 134273778

IUPAC1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one
SMILESCCOc1ccc(C(F)(F)Oc2ccc(OCCCCCCC(=O)CCCCCCOc3ccc(OC(F)(F)c4ccc(C)c(F)c4F)cc3)cc2)c(F)c1F
InChIInChI=1S/C42H44F8O6/c1-3-52-36-25-24-35(39(45)40(36)46)42(49,50)56-33-21-17-31(18-22-33)54-27-11-7-5-9-13-29(51)12-8-4-6-10-26-53-30-15-19-32(20-16-30)55-41(47,48)34-23-14-28(2)37(43)38(34)44/h14-25H,3-13,26-27H2,1-2H3
InChIKeyNVHBAYDNAIUNNO-UHFFFAOYSA-N
MW796.79 g/mol
LogP12.13
Rot. Bonds24

About 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one

1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one (PubChem CID 134273778) has the molecular formula C42H44F8O6 and a molecular weight of 796.79 g/mol. Its IUPAC name is 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one.

Molecular Properties

Compound Name1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one
PubChem CID134273778
Molecular FormulaC42H44F8O6
Molecular Weight796.79 g/mol
Exact Mass796.30
IUPAC Name1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one
SMILESCCOc1ccc(C(F)(F)Oc2ccc(OCCCCCCC(=O)CCCCCCOc3ccc(OC(F)(F)c4ccc(C)c(F)c4F)cc3)cc2)c(F)c1F
InChIInChI=1S/C42H44F8O6/c1-3-52-36-25-24-35(39(45)40(36)46)42(49,50)56-33-21-17-31(18-22-33)54-27-11-7-5-9-13-29(51)12-8-4-6-10-26-53-30-15-19-32(20-16-30)55-41(47,48)34-23-14-28(2)37(43)38(34)44/h14-25H,3-13,26-27H2,1-2H3
InChIKeyNVHBAYDNAIUNNO-UHFFFAOYSA-N
XLogP12.13
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.79
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one?
The IUPAC name of 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one (CID 134273778) is 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one.
What is the SMILES notation for 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one?
The canonical SMILES for 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one is CCOc1ccc(C(F)(F)Oc2ccc(OCCCCCCC(=O)CCCCCCOc3ccc(OC(F)(F)c4ccc(C)c(F)c4F)cc3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one?
The InChIKey is NVHBAYDNAIUNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F8O6/c1-3-52-36-25-24-35(39(45)40(36)46)42(49,50)56-33-21-17-31(18-22-33)54-27-11-7-5-9-13-29(51)12-8-4-6-10-26-53-30-15-19-32(20-16-30)55-41(47,48)34-23-14-28(2)37(43)38(34)44/h14-25H,3-13,26-27H2,1-2H3.
What are the key properties of 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one?
1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one has a molecular weight of 796.79 g/mol, XLogP of 12.13, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]phenoxy]-13-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenoxy]tridecan-7-one is sourced from PubChem (CID 134273778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).