[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate

C21H18O5 — CID 151190434

IUPAC[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)Oc1cccc(OC(=O)C(=C)C)c1C2
InChIInChI=1S/C21H18O5/c1-12(2)20(22)24-15-9-8-14-10-16-17(25-19(14)11-15)6-5-7-18(16)26-21(23)13(3)4/h5-9,11H,1,3,10H2,2,4H3
InChIKeyNGEXKJMKBNDRQH-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.35
Rot. Bonds4

About [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate

[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate (PubChem CID 151190434) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate
PubChem CID151190434
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)Oc1cccc(OC(=O)C(=C)C)c1C2
InChIInChI=1S/C21H18O5/c1-12(2)20(22)24-15-9-8-14-10-16-17(25-19(14)11-15)6-5-7-18(16)26-21(23)13(3)4/h5-9,11H,1,3,10H2,2,4H3
InChIKeyNGEXKJMKBNDRQH-UHFFFAOYSA-N
XLogP4.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylamino)phenyl] 2-methylprop-2-enoate
CID 18954612
[16-(2-methylprop-2-enoyloxy)-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] 2-methylprop-2-enoate
CID 58991515
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
(2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate
CID 69046277
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
1-ethenoxy-9H-xanthene
CID 150445419
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
CID 118071852
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 22602097
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842

Frequently Asked Questions

What is the IUPAC name of [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate (CID 151190434) is [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)Oc1cccc(OC(=O)C(=C)C)c1C2.
What is the InChIKey of [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate?
The InChIKey is NGEXKJMKBNDRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-12(2)20(22)24-15-9-8-14-10-16-17(25-19(14)11-15)6-5-7-18(16)26-21(23)13(3)4/h5-9,11H,1,3,10H2,2,4H3.
What are the key properties of [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate?
[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 151190434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).