dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C27H25O5P — CID 164673166

IUPACdimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C)=C(C)C1P2c1ccccc1C#Cc1ccc(OC)cc1
InChIInChI=1S/C27H25O5P/c1-16-17(2)25-23(27(29)32-5)22(26(28)31-4)24(16)33(25)21-9-7-6-8-19(21)13-10-18-11-14-20(30-3)15-12-18/h6-9,11-12,14-15,24-25H,1-5H3
InChIKeyGVDXCOJBVJONLW-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.95
Rot. Bonds4

About dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 164673166) has the molecular formula C27H25O5P and a molecular weight of 460.47 g/mol. Its IUPAC name is dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID164673166
Molecular FormulaC27H25O5P
Molecular Weight460.47 g/mol
Exact Mass460.14
IUPAC Namedimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C)=C(C)C1P2c1ccccc1C#Cc1ccc(OC)cc1
InChIInChI=1S/C27H25O5P/c1-16-17(2)25-23(27(29)32-5)22(26(28)31-4)24(16)33(25)21-9-7-6-8-19(21)13-10-18-11-14-20(30-3)15-12-18/h6-9,11-12,14-15,24-25H,1-5H3
InChIKeyGVDXCOJBVJONLW-UHFFFAOYSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate with MolForge

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Related Compounds

carbon monoxide;dimethyl 7-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten
CID 164673163
methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate
CID 139051231
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
CID 71490434
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
CID 135072661
anisole;methyl 4-methoxybenzoate
CID 158093995

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 164673166) is dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C(C)=C(C)C1P2c1ccccc1C#Cc1ccc(OC)cc1.
What is the InChIKey of dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is GVDXCOJBVJONLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25O5P/c1-16-17(2)25-23(27(29)32-5)22(26(28)31-4)24(16)33(25)21-9-7-6-8-19(21)13-10-18-11-14-20(30-3)15-12-18/h6-9,11-12,14-15,24-25H,1-5H3.
What are the key properties of dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 460.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 164673166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).