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

C70H78N4O6 — CID 144766017

IUPAC3-[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
SMILESCCCCCCCCN(c1ccc2cc(C3=Nc4cc(C(C)(C)c5ccc6oc(-c7cc8ccc(N(CCCCCCCC)c9c(C)cc(C)cc9C)cc8oc7=O)nc6c5)ccc4OC3)c(=O)oc2c1)c1c(C)cc(C)cc1C
InChIInChI=1S/C70H78N4O6/c1-11-13-15-17-19-21-31-73(65-46(5)33-44(3)34-47(65)6)54-27-23-50-37-56(68(75)79-63(50)41-54)60-43-77-61-29-25-52(39-58(61)71-60)70(9,10)53-26-30-62-59(40-53)72-67(78-62)57-38-51-24-28-55(42-64(51)80-69(57)76)74(32-22-20-18-16-14-12-2)66-48(7)35-45(4)36-49(66)8/h23-30,33-42H,11-22,31-32,43H2,1-10H3
InChIKeyNNJJJUHBPISLKY-UHFFFAOYSA-N
MW1071.42 g/mol
LogP18.39
Rot. Bonds22

About 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

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 (PubChem CID 144766017) has the molecular formula C70H78N4O6 and a molecular weight of 1071.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID144766017
Molecular FormulaC70H78N4O6
Molecular Weight1071.42 g/mol
Exact Mass1070.59
IUPAC Name3-[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
SMILESCCCCCCCCN(c1ccc2cc(C3=Nc4cc(C(C)(C)c5ccc6oc(-c7cc8ccc(N(CCCCCCCC)c9c(C)cc(C)cc9C)cc8oc7=O)nc6c5)ccc4OC3)c(=O)oc2c1)c1c(C)cc(C)cc1C
InChIInChI=1S/C70H78N4O6/c1-11-13-15-17-19-21-31-73(65-46(5)33-44(3)34-47(65)6)54-27-23-50-37-56(68(75)79-63(50)41-54)60-43-77-61-29-25-52(39-58(61)71-60)70(9,10)53-26-30-62-59(40-53)72-67(78-62)57-38-51-24-28-55(42-64(51)80-69(57)76)74(32-22-20-18-16-14-12-2)66-48(7)35-45(4)36-49(66)8/h23-30,33-42H,11-22,31-32,43H2,1-10H3
InChIKeyNNJJJUHBPISLKY-UHFFFAOYSA-N
XLogP18.39
TPSA114.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.42
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 176797566
3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
CID 71622685
2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 170417572
[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate
CID 145031927
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173
[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate
CID 145031928
6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155086966
7-(diethylamino)-3-(2,4-dimethylphenyl)chromen-2-one
CID 71659817
2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
CID 171502624
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCN(c1ccc2cc(C3=Nc4cc(C(C)(C)c5ccc6oc(-c7cc8ccc(N(CCCCCCCC)c9c(C)cc(C)cc9C)cc8oc7=O)nc6c5)ccc4OC3)c(=O)oc2c1)c1c(C)cc(C)cc1C.
What is the InChIKey of 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?
The InChIKey is NNJJJUHBPISLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78N4O6/c1-11-13-15-17-19-21-31-73(65-46(5)33-44(3)34-47(65)6)54-27-23-50-37-56(68(75)79-63(50)41-54)60-43-77-61-29-25-52(39-58(61)71-60)70(9,10)53-26-30-62-59(40-53)72-67(78-62)57-38-51-24-28-55(42-64(51)80-69(57)76)74(32-22-20-18-16-14-12-2)66-48(7)35-45(4)36-49(66)8/h23-30,33-42H,11-22,31-32,43H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1071.42 g/mol, XLogP of 18.39, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144766017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).