7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one

C55H42F6N4O6 — CID 155461726

IUPAC7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one
SMILESCCN(c1ccc2cc(-c3nc4cc(C(c5ccc6oc(-c7cc8ccc(N(CC)c9ccc(C)cc9C)cc8oc7=O)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)c(=O)oc2c1)c1ccc(C)cc1C
InChIInChI=1S/C55H42F6N4O6/c1-7-64(43-17-9-29(3)21-31(43)5)37-15-11-33-23-39(51(66)70-47(33)27-37)49-62-41-25-35(13-19-45(41)68-49)53(54(56,57)58,55(59,60)61)36-14-20-46-42(26-36)63-50(69-46)40-24-34-12-16-38(28-48(34)71-52(40)67)65(8-2)44-18-10-30(4)22-32(44)6/h9-28H,7-8H2,1-6H3
InChIKeyVENUHYCODLMKMV-UHFFFAOYSA-N
MW968.95 g/mol
LogP14.48
Rot. Bonds10

About 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one

7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one (PubChem CID 155461726) has the molecular formula C55H42F6N4O6 and a molecular weight of 968.95 g/mol. Its IUPAC name is 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one
PubChem CID155461726
Molecular FormulaC55H42F6N4O6
Molecular Weight968.95 g/mol
Exact Mass968.30
IUPAC Name7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one
SMILESCCN(c1ccc2cc(-c3nc4cc(C(c5ccc6oc(-c7cc8ccc(N(CC)c9ccc(C)cc9C)cc8oc7=O)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)c(=O)oc2c1)c1ccc(C)cc1C
InChIInChI=1S/C55H42F6N4O6/c1-7-64(43-17-9-29(3)21-31(43)5)37-15-11-33-23-39(51(66)70-47(33)27-37)49-62-41-25-35(13-19-45(41)68-49)53(54(56,57)58,55(59,60)61)36-14-20-46-42(26-36)63-50(69-46)40-24-34-12-16-38(28-48(34)71-52(40)67)65(8-2)44-18-10-30(4)22-32(44)6/h9-28H,7-8H2,1-6H3
InChIKeyVENUHYCODLMKMV-UHFFFAOYSA-N
XLogP14.48
TPSA118.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.95
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one with MolForge

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Related Compounds

7-(diethylamino)-3-(2,4-dimethylphenyl)chromen-2-one
CID 71659817
3-[6-[2-[2-[2-oxo-7-(2,4,6-trimethyl-N-octylanilino)chromen-3-yl]-1,3-benzoxazol-5-yl]propan-2-yl]-2H-1,4-benzoxazin-3-yl]-7-(2,4,6-trimethyl-N-octylanilino)chromen-2-one
CID 144766017
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
CID 144938043
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
7-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3-[5-[9-[2-[7-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]fluoren-9-yl]-1a,7b-dihydrooxireno[2,3-c]quinolin-2-yl]chromen-2-one
CID 144766011
5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173
7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
CID 87585315
2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 170417572
3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
CID 71622685
3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 176797566
7-(diethylamino)-3-(1,3,4-oxadiazol-2-yl)chromen-2-one
CID 10708251
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide
CID 177070313

Frequently Asked Questions

What is the IUPAC name of 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one?
The IUPAC name of 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one (CID 155461726) is 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one.
What is the SMILES notation for 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one?
The canonical SMILES for 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one is CCN(c1ccc2cc(-c3nc4cc(C(c5ccc6oc(-c7cc8ccc(N(CC)c9ccc(C)cc9C)cc8oc7=O)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)c(=O)oc2c1)c1ccc(C)cc1C.
What is the InChIKey of 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one?
The InChIKey is VENUHYCODLMKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42F6N4O6/c1-7-64(43-17-9-29(3)21-31(43)5)37-15-11-33-23-39(51(66)70-47(33)27-37)49-62-41-25-35(13-19-45(41)68-49)53(54(56,57)58,55(59,60)61)36-14-20-46-42(26-36)63-50(69-46)40-24-34-12-16-38(28-48(34)71-52(40)67)65(8-2)44-18-10-30(4)22-32(44)6/h9-28H,7-8H2,1-6H3.
What are the key properties of 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one?
7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one has a molecular weight of 968.95 g/mol, XLogP of 14.48, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(N-ethyl-2,4-dimethylanilino)-3-[5-[2-[2-[7-(N-ethyl-2,4-dimethylanilino)-2-oxochromen-3-yl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one is sourced from PubChem (CID 155461726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).