[4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate

C28H24O7 — CID 146177632

IUPAC[4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)C=C)cc3)cc2C)cc1
InChIInChI=1S/C28H24O7/c1-5-26(29)32-17-33-28(31)35-23-13-9-21(10-14-23)25-16-18(3)24(15-19(25)4)20-7-11-22(12-8-20)34-27(30)6-2/h5-16H,1-2,17H2,3-4H3
InChIKeyOFIFOZVLYWWVPI-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.93
Rot. Bonds8

About [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate

[4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate (PubChem CID 146177632) has the molecular formula C28H24O7 and a molecular weight of 472.49 g/mol. Its IUPAC name is [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate.

Molecular Properties

Compound Name[4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate
PubChem CID146177632
Molecular FormulaC28H24O7
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Name[4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)C=C)cc3)cc2C)cc1
InChIInChI=1S/C28H24O7/c1-5-26(29)32-17-33-28(31)35-23-13-9-21(10-14-23)25-16-18(3)24(15-19(25)4)20-7-11-22(12-8-20)34-27(30)6-2/h5-16H,1-2,17H2,3-4H3
InChIKeyOFIFOZVLYWWVPI-UHFFFAOYSA-N
XLogP5.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate?
The IUPAC name of [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate (CID 146177632) is [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate.
What is the SMILES notation for [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate?
The canonical SMILES for [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate is C=CC(=O)OCOC(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)C=C)cc3)cc2C)cc1.
What is the InChIKey of [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate?
The InChIKey is OFIFOZVLYWWVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O7/c1-5-26(29)32-17-33-28(31)35-23-13-9-21(10-14-23)25-16-18(3)24(15-19(25)4)20-7-11-22(12-8-20)34-27(30)6-2/h5-16H,1-2,17H2,3-4H3.
What are the key properties of [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate?
[4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate has a molecular weight of 472.49 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate is sourced from PubChem (CID 146177632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).