diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate

C39H39F3N2O7 — CID 57465444

IUPACdiethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)C(OC(C)=O)c1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1CN(C)C
InChIInChI=1S/C39H39F3N2O7/c1-6-49-36(47)38(37(48)50-7-2,27-14-9-8-10-15-27)34(51-25(3)45)30-18-13-19-33(32(30)24-44(4)5)43-35(46)31-17-12-11-16-29(31)26-20-22-28(23-21-26)39(40,41)42/h8-23,34H,6-7,24H2,1-5H3,(H,43,46)
InChIKeyMVCHQKQRFKSTSP-UHFFFAOYSA-N
MW704.74 g/mol
LogP7.35
Rot. Bonds13

About diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate

diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate (PubChem CID 57465444) has the molecular formula C39H39F3N2O7 and a molecular weight of 704.74 g/mol. Its IUPAC name is diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate
PubChem CID57465444
Molecular FormulaC39H39F3N2O7
Molecular Weight704.74 g/mol
Exact Mass704.27
IUPAC Namediethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)C(OC(C)=O)c1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1CN(C)C
InChIInChI=1S/C39H39F3N2O7/c1-6-49-36(47)38(37(48)50-7-2,27-14-9-8-10-15-27)34(51-25(3)45)30-18-13-19-33(32(30)24-44(4)5)43-35(46)31-17-12-11-16-29(31)26-20-22-28(23-21-26)39(40,41)42/h8-23,34H,6-7,24H2,1-5H3,(H,43,46)
InChIKeyMVCHQKQRFKSTSP-UHFFFAOYSA-N
XLogP7.35
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.74
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate?
The IUPAC name of diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate (CID 57465444) is diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate is CCOC(=O)C(C(=O)OCC)(c1ccccc1)C(OC(C)=O)c1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1CN(C)C.
What is the InChIKey of diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate?
The InChIKey is MVCHQKQRFKSTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N2O7/c1-6-49-36(47)38(37(48)50-7-2,27-14-9-8-10-15-27)34(51-25(3)45)30-18-13-19-33(32(30)24-44(4)5)43-35(46)31-17-12-11-16-29(31)26-20-22-28(23-21-26)39(40,41)42/h8-23,34H,6-7,24H2,1-5H3,(H,43,46).
What are the key properties of diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate?
diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate has a molecular weight of 704.74 g/mol, XLogP of 7.35, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[acetyloxy-[2-[(dimethylamino)methyl]-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl]-2-phenylpropanedioate is sourced from PubChem (CID 57465444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).