methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate

C41H26F12O6P2 — CID 149086440

IUPACmethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(-c2c(OP(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(=O)OC)cc3ccccc23)c1OPc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C41H26F12O6P2/c1-56-36(54)30-12-20-8-4-6-10-28(20)32(34(30)58-60-26-16-22(38(42,43)44)14-23(17-26)39(45,46)47)33-29-11-7-5-9-21(29)13-31(37(55)57-2)35(33)59-61(3)27-18-24(40(48,49)50)15-25(19-27)41(51,52)53/h4-19,60H,1-3H3
InChIKeyQRIOQAANTDJMTH-UHFFFAOYSA-N
MW904.58 g/mol
LogP12.34
Rot. Bonds9

About methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate

methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate (PubChem CID 149086440) has the molecular formula C41H26F12O6P2 and a molecular weight of 904.58 g/mol. Its IUPAC name is methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate
PubChem CID149086440
Molecular FormulaC41H26F12O6P2
Molecular Weight904.58 g/mol
Exact Mass904.10
IUPAC Namemethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(-c2c(OP(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(=O)OC)cc3ccccc23)c1OPc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C41H26F12O6P2/c1-56-36(54)30-12-20-8-4-6-10-28(20)32(34(30)58-60-26-16-22(38(42,43)44)14-23(17-26)39(45,46)47)33-29-11-7-5-9-21(29)13-31(37(55)57-2)35(33)59-61(3)27-18-24(40(48,49)50)15-25(19-27)41(51,52)53/h4-19,60H,1-3H3
InChIKeyQRIOQAANTDJMTH-UHFFFAOYSA-N
XLogP12.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.58
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate?
The IUPAC name of methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate (CID 149086440) is methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate is COC(=O)c1cc2ccccc2c(-c2c(OP(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(=O)OC)cc3ccccc23)c1OPc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate?
The InChIKey is QRIOQAANTDJMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F12O6P2/c1-56-36(54)30-12-20-8-4-6-10-28(20)32(34(30)58-60-26-16-22(38(42,43)44)14-23(17-26)39(45,46)47)33-29-11-7-5-9-21(29)13-31(37(55)57-2)35(33)59-61(3)27-18-24(40(48,49)50)15-25(19-27)41(51,52)53/h4-19,60H,1-3H3.
What are the key properties of methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate?
methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate has a molecular weight of 904.58 g/mol, XLogP of 12.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]-methylphosphanyl]oxy-3-methoxycarbonylnaphthalen-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]phosphanyloxynaphthalene-2-carboxylate is sourced from PubChem (CID 149086440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).