1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline

C42H30F4N2O4 — CID 161144500

IUPAC1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline
SMILESFC(F)Oc1ccc(C#Cc2cccc(Nc3ccccc3)c2)cc1.O=C(C(=O)c1cccc(Nc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H15F2NO3.C21H15F2NO/c22-21(23)27-18-11-9-14(10-12-18)19(25)20(26)15-5-4-8-17(13-15)24-16-6-2-1-3-7-16;22-21(23)25-20-13-11-16(12-14-20)9-10-17-5-4-8-19(15-17)24-18-6-2-1-3-7-18/h1-13,21,24H;1-8,11-15,21,24H
InChIKeyUNWGECFXGMJMGS-UHFFFAOYSA-N
MW702.70 g/mol
LogP10.53
Rot. Bonds11

About 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline

1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline (PubChem CID 161144500) has the molecular formula C42H30F4N2O4 and a molecular weight of 702.70 g/mol. Its IUPAC name is 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline.

Molecular Properties

Compound Name1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline
PubChem CID161144500
Molecular FormulaC42H30F4N2O4
Molecular Weight702.70 g/mol
Exact Mass702.21
IUPAC Name1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline
SMILESFC(F)Oc1ccc(C#Cc2cccc(Nc3ccccc3)c2)cc1.O=C(C(=O)c1cccc(Nc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H15F2NO3.C21H15F2NO/c22-21(23)27-18-11-9-14(10-12-18)19(25)20(26)15-5-4-8-17(13-15)24-16-6-2-1-3-7-16;22-21(23)25-20-13-11-16(12-14-20)9-10-17-5-4-8-19(15-17)24-18-6-2-1-3-7-18/h1-13,21,24H;1-8,11-15,21,24H
InChIKeyUNWGECFXGMJMGS-UHFFFAOYSA-N
XLogP10.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
CID 159228799
3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline
CID 145483173
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-2-methoxyacetamide
CID 59790309
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide
CID 59790328
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
4-(2-phenylethynyl)benzamide
CID 23130608
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
ethyl 3-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 31420731
2-[4-(difluoromethoxy)anilino]benzoic acid
CID 2398458
[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline?
The IUPAC name of 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline (CID 161144500) is 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline.
What is the SMILES notation for 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline?
The canonical SMILES for 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline is FC(F)Oc1ccc(C#Cc2cccc(Nc3ccccc3)c2)cc1.O=C(C(=O)c1cccc(Nc2ccccc2)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline?
The InChIKey is UNWGECFXGMJMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO3.C21H15F2NO/c22-21(23)27-18-11-9-14(10-12-18)19(25)20(26)15-5-4-8-17(13-15)24-16-6-2-1-3-7-16;22-21(23)25-20-13-11-16(12-14-20)9-10-17-5-4-8-19(15-17)24-18-6-2-1-3-7-18/h1-13,21,24H;1-8,11-15,21,24H.
What are the key properties of 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline?
1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline has a molecular weight of 702.70 g/mol, XLogP of 10.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline is sourced from PubChem (CID 161144500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).