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

C35H36N2O5 — CID 145031927

IUPAC[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc2nc(-c3cc4ccc(N(CC(CC)CCCC)c5ccccc5C)cc4oc3=O)oc2c1
InChIInChI=1S/C35H36N2O5/c1-5-8-12-24(6-2)21-37(30-13-10-9-11-23(30)4)27-16-15-26-19-28(35(39)42-31(26)20-27)34-36-29-17-14-25(18-32(29)41-34)22-40-33(38)7-3/h7,9-11,13-20,24H,3,5-6,8,12,21-22H2,1-2,4H3
InChIKeyOWHZRVZAURFHEU-UHFFFAOYSA-N
MW564.68 g/mol
LogP8.49
Rot. Bonds12

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

[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate (PubChem CID 145031927) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate
PubChem CID145031927
Molecular FormulaC35H36N2O5
Molecular Weight564.68 g/mol
Exact Mass564.26
IUPAC Name[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc2nc(-c3cc4ccc(N(CC(CC)CCCC)c5ccccc5C)cc4oc3=O)oc2c1
InChIInChI=1S/C35H36N2O5/c1-5-8-12-24(6-2)21-37(30-13-10-9-11-23(30)4)27-16-15-26-19-28(35(39)42-31(26)20-27)34-36-29-17-14-25(18-32(29)41-34)22-40-33(38)7-3/h7,9-11,13-20,24H,3,5-6,8,12,21-22H2,1-2,4H3
InChIKeyOWHZRVZAURFHEU-UHFFFAOYSA-N
XLogP8.49
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 58.49
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'}

Analyze [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate with MolForge

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Related Compounds

[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl 2-methylprop-2-enoate
CID 145031928
2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
CID 171502624
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-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
CID 71622685
9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one
CID 155293659
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate
CID 126606432
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
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417
2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid
CID 172848819
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
anthracen-2-ylmethyl prop-2-enoate
CID 163424587

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 prop-2-enoate?
The IUPAC name of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate (CID 145031927) is [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-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 prop-2-enoate?
The canonical SMILES for [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate is C=CC(=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 prop-2-enoate?
The InChIKey is OWHZRVZAURFHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-5-8-12-24(6-2)21-37(30-13-10-9-11-23(30)4)27-16-15-26-19-28(35(39)42-31(26)20-27)34-36-29-17-14-25(18-32(29)41-34)22-40-33(38)7-3/h7,9-11,13-20,24H,3,5-6,8,12,21-22H2,1-2,4H3.
What are the key properties of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate?
[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate has a molecular weight of 564.68 g/mol, XLogP of 8.49, 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 prop-2-enoate is sourced from PubChem (CID 145031927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).