[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate

C36H38N2O5 — CID 145031928

IUPAC[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc2nc(-c3cc4ccc(N(CC(CC)CCCC)c5ccccc5C)cc4oc3=O)oc2c1
InChIInChI=1S/C36H38N2O5/c1-6-8-12-25(7-2)21-38(31-13-10-9-11-24(31)5)28-16-15-27-19-29(36(40)43-32(27)20-28)34-37-30-17-14-26(18-33(30)42-34)22-41-35(39)23(3)4/h9-11,13-20,25H,3,6-8,12,21-22H2,1-2,4-5H3
InChIKeyOWTQOQSESXDELV-UHFFFAOYSA-N
MW578.71 g/mol
LogP8.88
Rot. Bonds12

About [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate

[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate (PubChem CID 145031928) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate
PubChem CID145031928
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Name[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc2nc(-c3cc4ccc(N(CC(CC)CCCC)c5ccccc5C)cc4oc3=O)oc2c1
InChIInChI=1S/C36H38N2O5/c1-6-8-12-25(7-2)21-38(31-13-10-9-11-24(31)5)28-16-15-27-19-29(36(40)43-32(27)20-28)34-37-30-17-14-26(18-33(30)42-34)22-41-35(39)23(3)4/h9-11,13-20,25H,3,6-8,12,21-22H2,1-2,4-5H3
InChIKeyOWTQOQSESXDELV-UHFFFAOYSA-N
XLogP8.88
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate
CID 145031927
(2-phenyl-1-benzofuran-6-yl)methyl 2-methylprop-2-enoate
CID 153303362
2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
CID 171502624
3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
CID 71622685
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-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832690
9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one
CID 155293659
[2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate
CID 166884371
[4-[N-(3,4-dimethylphenyl)-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392120
2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate
CID 171502572
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796

Frequently Asked Questions

What is the IUPAC name of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate (CID 145031928) is [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc2nc(-c3cc4ccc(N(CC(CC)CCCC)c5ccccc5C)cc4oc3=O)oc2c1.
What is the InChIKey of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate?
The InChIKey is OWTQOQSESXDELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-6-8-12-25(7-2)21-38(31-13-10-9-11-24(31)5)28-16-15-27-19-29(36(40)43-32(27)20-28)34-37-30-17-14-26(18-33(30)42-34)22-41-35(39)23(3)4/h9-11,13-20,25H,3,6-8,12,21-22H2,1-2,4-5H3.
What are the key properties of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate?
[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate has a molecular weight of 578.71 g/mol, XLogP of 8.88, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 145031928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).