[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate

C28H28O4 — CID 58309149

IUPAC[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1ccc(C(=O)Oc2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C28H28O4/c1-4-20(3)18-21-6-10-23(11-7-21)24-14-16-26(17-15-24)32-28(30)25-12-8-22(9-13-25)19-31-27(29)5-2/h5-17,20H,2,4,18-19H2,1,3H3
InChIKeyRYSGPKWIDAIOON-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.39
Rot. Bonds9

About [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate

[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate (PubChem CID 58309149) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
PubChem CID58309149
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1ccc(C(=O)Oc2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C28H28O4/c1-4-20(3)18-21-6-10-23(11-7-21)24-14-16-26(17-15-24)32-28(30)25-12-8-22(9-13-25)19-31-27(29)5-2/h5-17,20H,2,4,18-19H2,1,3H3
InChIKeyRYSGPKWIDAIOON-UHFFFAOYSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate
CID 23519534
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
[4-(prop-2-enoyloxymethyl)phenyl] 4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471477
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate?
The IUPAC name of [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate (CID 58309149) is [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate.
What is the SMILES notation for [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate?
The canonical SMILES for [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate is C=CC(=O)OCc1ccc(C(=O)Oc2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate?
The InChIKey is RYSGPKWIDAIOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-4-20(3)18-21-6-10-23(11-7-21)24-14-16-26(17-15-24)32-28(30)25-12-8-22(9-13-25)19-31-27(29)5-2/h5-17,20H,2,4,18-19H2,1,3H3.
What are the key properties of [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate?
[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate has a molecular weight of 428.53 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate is sourced from PubChem (CID 58309149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).