3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate

C26H26O6 — CID 138664064

IUPAC3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2c(c1)OC(=O)C(c1ccc(OC(=O)C(=C)C)cc1)C2
InChIInChI=1S/C26H26O6/c1-16(2)24(27)30-13-5-6-18-7-8-20-15-22(26(29)32-23(20)14-18)19-9-11-21(12-10-19)31-25(28)17(3)4/h7-12,14,22H,1,3,5-6,13,15H2,2,4H3
InChIKeyOBIYYAKTKXXBJW-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.47
Rot. Bonds8

About 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate

3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate (PubChem CID 138664064) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate
PubChem CID138664064
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2c(c1)OC(=O)C(c1ccc(OC(=O)C(=C)C)cc1)C2
InChIInChI=1S/C26H26O6/c1-16(2)24(27)30-13-5-6-18-7-8-20-15-22(26(29)32-23(20)14-18)19-9-11-21(12-10-19)31-25(28)17(3)4/h7-12,14,22H,1,3,5-6,13,15H2,2,4H3
InChIKeyOBIYYAKTKXXBJW-UHFFFAOYSA-N
XLogP4.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 118458100
3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163691832
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate
CID 157421875
3-[2-hydroxy-3-(4-methoxyphenyl)-2H-chromen-7-yl]propyl 2-methylprop-2-enoate
CID 123804036
11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate
CID 156632598
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
3-[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170034520
[4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]methyl 2-methylprop-2-enoate
CID 118458159
[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate (CID 138664064) is 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc2c(c1)OC(=O)C(c1ccc(OC(=O)C(=C)C)cc1)C2.
What is the InChIKey of 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate?
The InChIKey is OBIYYAKTKXXBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-16(2)24(27)30-13-5-6-18-7-8-20-15-22(26(29)32-23(20)14-18)19-9-11-21(12-10-19)31-25(28)17(3)4/h7-12,14,22H,1,3,5-6,13,15H2,2,4H3.
What are the key properties of 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate?
3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate has a molecular weight of 434.49 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138664064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).