2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate

C35H39N2O7P — CID 3204

IUPAC2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate
SMILESCC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)C1
InChIInChI=1S/C35H39N2O7P/c1-25-20-26(2)33(45(41)43-23-35(3,4)24-44-45)32(28-14-11-17-30(21-28)37(39)40)31(25)34(38)42-19-18-36(29-15-9-6-10-16-29)22-27-12-7-5-8-13-27/h5-17,21,32H,18-20,22-24H2,1-4H3
InChIKeyXDFXEZVRDYIFRY-UHFFFAOYSA-N
MW630.68 g/mol
LogP8.19
Rot. Bonds10

About 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate

2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate (PubChem CID 3204) has the molecular formula C35H39N2O7P and a molecular weight of 630.68 g/mol. Its IUPAC name is 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate
PubChem CID3204
Molecular FormulaC35H39N2O7P
Molecular Weight630.68 g/mol
Exact Mass630.25
IUPAC Name2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate
SMILESCC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)C1
InChIInChI=1S/C35H39N2O7P/c1-25-20-26(2)33(45(41)43-23-35(3,4)24-44-45)32(28-14-11-17-30(21-28)37(39)40)31(25)34(38)42-19-18-36(29-15-9-6-10-16-29)22-27-12-7-5-8-13-27/h5-17,21,32H,18-20,22-24H2,1-4H3
InChIKeyXDFXEZVRDYIFRY-UHFFFAOYSA-N
XLogP8.19
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol
CID 15680981
2-[benzyl(methyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 11757713
5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 164917811
2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 3079097
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10259267
(1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10483646
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
5-O-[2-[benzyl(trideuterio(113C)methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 131709073
5-O-[2-[benzyl(trideuteriomethyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 71750994
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10485129
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate (CID 3204) is 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate is CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)C1.
What is the InChIKey of 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is XDFXEZVRDYIFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N2O7P/c1-25-20-26(2)33(45(41)43-23-35(3,4)24-44-45)32(28-14-11-17-30(21-28)37(39)40)31(25)34(38)42-19-18-36(29-15-9-6-10-16-29)22-27-12-7-5-8-13-27/h5-17,21,32H,18-20,22-24H2,1-4H3.
What are the key properties of 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate?
2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 630.68 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 3204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).