propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate

C50H52O11P2 — CID 59037636

IUPACpropyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate
SMILESCCCOC(=O)c1cc2ccccc2c(-c2c(OPOc3ccccc3C3OCC(C)(C)CO3)c(C(C)=O)cc3ccccc23)c1OPOc1ccccc1C1OCC(C)(C)CO1
InChIInChI=1S/C50H52O11P2/c1-7-24-53-46(52)39-26-33-17-9-11-19-35(33)43(45(39)61-63-59-41-23-15-13-21-37(41)48-56-29-50(5,6)30-57-48)42-34-18-10-8-16-32(34)25-38(31(2)51)44(42)60-62-58-40-22-14-12-20-36(40)47-54-27-49(3,4)28-55-47/h8-23,25-26,47-48,62-63H,7,24,27-30H2,1-6H3
InChIKeyRAFMCGPMPYXJSH-UHFFFAOYSA-N
MW890.90 g/mol
LogP12.51
Rot. Bonds15

About propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate

propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate (PubChem CID 59037636) has the molecular formula C50H52O11P2 and a molecular weight of 890.90 g/mol. Its IUPAC name is propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namepropyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate
PubChem CID59037636
Molecular FormulaC50H52O11P2
Molecular Weight890.90 g/mol
Exact Mass890.30
IUPAC Namepropyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate
SMILESCCCOC(=O)c1cc2ccccc2c(-c2c(OPOc3ccccc3C3OCC(C)(C)CO3)c(C(C)=O)cc3ccccc23)c1OPOc1ccccc1C1OCC(C)(C)CO1
InChIInChI=1S/C50H52O11P2/c1-7-24-53-46(52)39-26-33-17-9-11-19-35(33)43(45(39)61-63-59-41-23-15-13-21-37(41)48-56-29-50(5,6)30-57-48)42-34-18-10-8-16-32(34)25-38(31(2)51)44(42)60-62-58-40-22-14-12-20-36(40)47-54-27-49(3,4)28-55-47/h8-23,25-26,47-48,62-63H,7,24,27-30H2,1-6H3
InChIKeyRAFMCGPMPYXJSH-UHFFFAOYSA-N
XLogP12.51
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.90
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate?
The IUPAC name of propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate (CID 59037636) is propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate.
What is the SMILES notation for propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate?
The canonical SMILES for propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate is CCCOC(=O)c1cc2ccccc2c(-c2c(OPOc3ccccc3C3OCC(C)(C)CO3)c(C(C)=O)cc3ccccc23)c1OPOc1ccccc1C1OCC(C)(C)CO1.
What is the InChIKey of propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate?
The InChIKey is RAFMCGPMPYXJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52O11P2/c1-7-24-53-46(52)39-26-33-17-9-11-19-35(33)43(45(39)61-63-59-41-23-15-13-21-37(41)48-56-29-50(5,6)30-57-48)42-34-18-10-8-16-32(34)25-38(31(2)51)44(42)60-62-58-40-22-14-12-20-36(40)47-54-27-49(3,4)28-55-47/h8-23,25-26,47-48,62-63H,7,24,27-30H2,1-6H3.
What are the key properties of propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate?
propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate has a molecular weight of 890.90 g/mol, XLogP of 12.51, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-acetyl-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalen-1-yl]-3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)phenoxy]phosphanyloxynaphthalene-2-carboxylate is sourced from PubChem (CID 59037636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).