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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one

C55H45F3N4O6 — CID 158127237

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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one
SMILESCCN(c1ccc2cc(-c3nc4cc(C(C)(c5ccc6oc(-c7cc8ccc(N(CC)c9ccc(C)cc9C)cc8oc7=O)nc6c5)C(F)(F)F)ccc4o3)c(=O)oc2c1)c1ccc(C)cc1C
InChIInChI=1S/C55H45F3N4O6/c1-8-61(44-18-10-30(3)22-32(44)5)38-16-12-34-24-40(52(63)67-48(34)28-38)50-59-42-26-36(14-20-46(42)65-50)54(7,55(56,57)58)37-15-21-47-43(27-37)60-51(66-47)41-25-35-13-17-39(29-49(35)68-53(41)64)62(9-2)45-19-11-31(4)23-33(45)6/h10-29H,8-9H2,1-7H3
InChIKeyYPRWPKAAVHVECY-UHFFFAOYSA-N
MW914.98 g/mol
LogP13.93
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-trifluoropropan-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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one (PubChem CID 158127237) has the molecular formula C55H45F3N4O6 and a molecular weight of 914.98 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-trifluoropropan-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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one
PubChem CID158127237
Molecular FormulaC55H45F3N4O6
Molecular Weight914.98 g/mol
Exact Mass914.33
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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one
SMILESCCN(c1ccc2cc(-c3nc4cc(C(C)(c5ccc6oc(-c7cc8ccc(N(CC)c9ccc(C)cc9C)cc8oc7=O)nc6c5)C(F)(F)F)ccc4o3)c(=O)oc2c1)c1ccc(C)cc1C
InChIInChI=1S/C55H45F3N4O6/c1-8-61(44-18-10-30(3)22-32(44)5)38-16-12-34-24-40(52(63)67-48(34)28-38)50-59-42-26-36(14-20-46(42)65-50)54(7,55(56,57)58)37-15-21-47-43(27-37)60-51(66-47)41-25-35-13-17-39(29-49(35)68-53(41)64)62(9-2)45-19-11-31(4)23-33(45)6/h10-29H,8-9H2,1-7H3
InChIKeyYPRWPKAAVHVECY-UHFFFAOYSA-N
XLogP13.93
TPSA118.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.98
LogP ≤ 513.93
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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one with MolForge

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Related Compounds

2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-7-(diethylamino)-
CID 118870
2H-1-Benzopyran-4-carbonitrile, 7-(diethylamino)-3-(5-methyl-2-benzoxazolyl)-2-oxo-
CID 112423
7-(Diethylamino)-3-(5-methylbenzoxazol-2-yl)-2-benzopyrone
CID 15538560
2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(methyl-2-benzoxazolyl)-
CID 71374862
7-(diethylamino)-3-(6-fluorobenzo[d]oxazol-2-yl)-2H-chromen-2-one
CID 118667627
10-(2-Benzoxazolyl)-2,3,6,7-tetrahydro-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one
CID 1371421
US11998539, Example 518
CID 156406693
US11998539, Example 434
CID 156431963
8-(1,3-Benzoxazol-2-yl)-1',3',3'-trimethyl-5'-tri-fluoromethylspiro[2h-1-benzopyran-2,2'-indoline]-6-carbaldehyde
CID 133053711
3-(benzo[d]oxazol-2-yl)-7-(diethylamino)-6-fluoro-2H-chromen-2-one
CID 145864048
3-(benzo[d]oxazol-2-yl)-7-(diethylamino)-5-fluoro-2H-chromen-2-one
CID 145864049
7-(diethylamino)-3-(5-fluorobenzo[d]oxazol-2-yl)-2H-chromen-2-one
CID 145864064

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-trifluoropropan-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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one (CID 158127237) 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-trifluoropropan-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-trifluoropropan-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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one is CCN(c1ccc2cc(-c3nc4cc(C(C)(c5ccc6oc(-c7cc8ccc(N(CC)c9ccc(C)cc9C)cc8oc7=O)nc6c5)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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one?
The InChIKey is YPRWPKAAVHVECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45F3N4O6/c1-8-61(44-18-10-30(3)22-32(44)5)38-16-12-34-24-40(52(63)67-48(34)28-38)50-59-42-26-36(14-20-46(42)65-50)54(7,55(56,57)58)37-15-21-47-43(27-37)60-51(66-47)41-25-35-13-17-39(29-49(35)68-53(41)64)62(9-2)45-19-11-31(4)23-33(45)6/h10-29H,8-9H2,1-7H3.
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-trifluoropropan-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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one has a molecular weight of 914.98 g/mol, XLogP of 13.93, 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-trifluoropropan-2-yl]-1,3-benzoxazol-2-yl]chromen-2-one is sourced from PubChem (CID 158127237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).