2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate

C26H22N2O7 — CID 171502624

IUPAC2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CCOC(=O)C=C)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C26H22N2O7/c1-3-23(29)32-13-11-28(12-14-33-24(30)4-2)18-10-9-17-15-19(26(31)35-22(17)16-18)25-27-20-7-5-6-8-21(20)34-25/h3-10,15-16H,1-2,11-14H2
InChIKeyWZYMQQBJPSNTKP-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.87
Rot. Bonds10

About 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate

2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate (PubChem CID 171502624) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
PubChem CID171502624
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CCOC(=O)C=C)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C26H22N2O7/c1-3-23(29)32-13-11-28(12-14-33-24(30)4-2)18-10-9-17-15-19(26(31)35-22(17)16-18)25-27-20-7-5-6-8-21(20)34-25/h3-10,15-16H,1-2,11-14H2
InChIKeyWZYMQQBJPSNTKP-UHFFFAOYSA-N
XLogP3.87
TPSA112.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
CID 71622685
[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate
CID 145031927
2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 170417572
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-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417
4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid
CID 118037871
2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid
CID 171460419
2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
CID 142724824
ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
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 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate (CID 171502624) is 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate is C=CC(=O)OCCN(CCOC(=O)C=C)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The InChIKey is WZYMQQBJPSNTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7/c1-3-23(29)32-13-11-28(12-14-33-24(30)4-2)18-10-9-17-15-19(26(31)35-22(17)16-18)25-27-20-7-5-6-8-21(20)34-25/h3-10,15-16H,1-2,11-14H2.
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate has a molecular weight of 474.47 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate is sourced from PubChem (CID 171502624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).