[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate

C27H22O7 — CID 169033995

IUPAC[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cccc(-c3ccc(OC(=O)COC(=O)C(C)=O)cc3)c2)cc1
InChIInChI=1S/C27H22O7/c1-17(2)26(30)34-24-13-9-20(10-14-24)22-6-4-5-21(15-22)19-7-11-23(12-8-19)33-25(29)16-32-27(31)18(3)28/h4-15H,1,16H2,2-3H3
InChIKeyISSVPJZDBPXGGD-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.54
Rot. Bonds8

About [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 169033995) has the molecular formula C27H22O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID169033995
Molecular FormulaC27H22O7
Molecular Weight458.47 g/mol
Exact Mass458.14
IUPAC Name[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cccc(-c3ccc(OC(=O)COC(=O)C(C)=O)cc3)c2)cc1
InChIInChI=1S/C27H22O7/c1-17(2)26(30)34-24-13-9-20(10-14-24)22-6-4-5-21(15-22)19-7-11-23(12-8-19)33-25(29)16-32-27(31)18(3)28/h4-15H,1,16H2,2-3H3
InChIKeyISSVPJZDBPXGGD-UHFFFAOYSA-N
XLogP4.54
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[3,5-bis(2-prop-2-enoyloxyethoxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118907751
3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate
CID 170186197
[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 146659672
[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 67472309
[3-[4-[3-(4-methylphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126738409
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 155446398
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate
CID 146271671
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 169033995) is [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cccc(-c3ccc(OC(=O)COC(=O)C(C)=O)cc3)c2)cc1.
What is the InChIKey of [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is ISSVPJZDBPXGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O7/c1-17(2)26(30)34-24-13-9-20(10-14-24)22-6-4-5-21(15-22)19-7-11-23(12-8-19)33-25(29)16-32-27(31)18(3)28/h4-15H,1,16H2,2-3H3.
What are the key properties of [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 458.47 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 169033995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).