[1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate

C30H26O8 — CID 59776104

IUPAC[1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate
SMILESC=CC(=O)OCC(COc1cccc(C(OC(=O)c2ccccc2)C(=O)c2ccccc2)c1)OC(=O)C=C
InChIInChI=1S/C30H26O8/c1-3-26(31)36-20-25(37-27(32)4-2)19-35-24-17-11-16-23(18-24)29(28(33)21-12-7-5-8-13-21)38-30(34)22-14-9-6-10-15-22/h3-18,25,29H,1-2,19-20H2
InChIKeyZRLSIQVVAATLLY-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.67
Rot. Bonds13

About [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate

[1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate (PubChem CID 59776104) has the molecular formula C30H26O8 and a molecular weight of 514.53 g/mol. Its IUPAC name is [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate.

Molecular Properties

Compound Name[1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate
PubChem CID59776104
Molecular FormulaC30H26O8
Molecular Weight514.53 g/mol
Exact Mass514.16
IUPAC Name[1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate
SMILESC=CC(=O)OCC(COc1cccc(C(OC(=O)c2ccccc2)C(=O)c2ccccc2)c1)OC(=O)C=C
InChIInChI=1S/C30H26O8/c1-3-26(31)36-20-25(37-27(32)4-2)19-35-24-17-11-16-23(18-24)29(28(33)21-12-7-5-8-13-21)38-30(34)22-14-9-6-10-15-22/h3-18,25,29H,1-2,19-20H2
InChIKeyZRLSIQVVAATLLY-UHFFFAOYSA-N
XLogP4.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038
2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate
CID 59776107
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
[1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate
CID 59776095
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 89212097
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate
CID 118671524
(2-amino-3-phenoxypropyl) prop-2-enoate
CID 69463364
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
(2-oxo-1,2-diphenylethyl) 3,5-dimethoxybenzoate
CID 23855920

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate?
The IUPAC name of [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate (CID 59776104) is [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate.
What is the SMILES notation for [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate?
The canonical SMILES for [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate is C=CC(=O)OCC(COc1cccc(C(OC(=O)c2ccccc2)C(=O)c2ccccc2)c1)OC(=O)C=C.
What is the InChIKey of [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate?
The InChIKey is ZRLSIQVVAATLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O8/c1-3-26(31)36-20-25(37-27(32)4-2)19-35-24-17-11-16-23(18-24)29(28(33)21-12-7-5-8-13-21)38-30(34)22-14-9-6-10-15-22/h3-18,25,29H,1-2,19-20H2.
What are the key properties of [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate?
[1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate has a molecular weight of 514.53 g/mol, XLogP of 4.67, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate is sourced from PubChem (CID 59776104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).