methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate

C40H28F12O6P2 — CID 89132072

IUPACmethyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(-c2c(OPC3C=C(C(F)(F)F)C=C(C(F)(F)F)C3)c(C(=O)OC)cc3ccccc23)c1OPC1=CC(C(F)(F)F)=CC(C(F)(F)F)C1
InChIInChI=1S/C40H28F12O6P2/c1-55-35(53)29-11-19-7-3-5-9-27(19)31(33(29)57-59-25-15-21(37(41,42)43)13-22(16-25)38(44,45)46)32-28-10-6-4-8-20(28)12-30(36(54)56-2)34(32)58-60-26-17-23(39(47,48)49)14-24(18-26)40(50,51)52/h3-15,17,22,26,59-60H,16,18H2,1-2H3
InChIKeyIUJRLJGTRYNRSR-UHFFFAOYSA-N
MW894.58 g/mol
LogP12.88
Rot. Bonds9

About methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate

methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate (PubChem CID 89132072) has the molecular formula C40H28F12O6P2 and a molecular weight of 894.58 g/mol. Its IUPAC name is methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate
PubChem CID89132072
Molecular FormulaC40H28F12O6P2
Molecular Weight894.58 g/mol
Exact Mass894.12
IUPAC Namemethyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(-c2c(OPC3C=C(C(F)(F)F)C=C(C(F)(F)F)C3)c(C(=O)OC)cc3ccccc23)c1OPC1=CC(C(F)(F)F)=CC(C(F)(F)F)C1
InChIInChI=1S/C40H28F12O6P2/c1-55-35(53)29-11-19-7-3-5-9-27(19)31(33(29)57-59-25-15-21(37(41,42)43)13-22(16-25)38(44,45)46)32-28-10-6-4-8-20(28)12-30(36(54)56-2)34(32)58-60-26-17-23(39(47,48)49)14-24(18-26)40(50,51)52/h3-15,17,22,26,59-60H,16,18H2,1-2H3
InChIKeyIUJRLJGTRYNRSR-UHFFFAOYSA-N
XLogP12.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.58
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate?
The IUPAC name of methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate (CID 89132072) is methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2c(-c2c(OPC3C=C(C(F)(F)F)C=C(C(F)(F)F)C3)c(C(=O)OC)cc3ccccc23)c1OPC1=CC(C(F)(F)F)=CC(C(F)(F)F)C1.
What is the InChIKey of methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate?
The InChIKey is IUJRLJGTRYNRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F12O6P2/c1-55-35(53)29-11-19-7-3-5-9-27(19)31(33(29)57-59-25-15-21(37(41,42)43)13-22(16-25)38(44,45)46)32-28-10-6-4-8-20(28)12-30(36(54)56-2)34(32)58-60-26-17-23(39(47,48)49)14-24(18-26)40(50,51)52/h3-15,17,22,26,59-60H,16,18H2,1-2H3.
What are the key properties of methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate?
methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate has a molecular weight of 894.58 g/mol, XLogP of 12.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phosphanyloxy-4-[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phosphanyloxy-3-methoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 89132072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).