(4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate

C24H20O4 — CID 141003264

IUPAC(4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate
SMILESCC(C)(C)c1ccc(OC(=O)Oc2ccc(-c3ccc4cc3C4=O)cc2)cc1
InChIInChI=1S/C24H20O4/c1-24(2,3)17-7-11-19(12-8-17)28-23(26)27-18-9-4-15(5-10-18)20-13-6-16-14-21(20)22(16)25/h4-14H,1-3H3
InChIKeyPLNZGHCWUJXTFM-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.77
Rot. Bonds3

About (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate

(4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate (PubChem CID 141003264) has the molecular formula C24H20O4 and a molecular weight of 372.42 g/mol. Its IUPAC name is (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate
PubChem CID141003264
Molecular FormulaC24H20O4
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Name(4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate
SMILESCC(C)(C)c1ccc(OC(=O)Oc2ccc(-c3ccc4cc3C4=O)cc2)cc1
InChIInChI=1S/C24H20O4/c1-24(2,3)17-7-11-19(12-8-17)28-23(26)27-18-9-4-15(5-10-18)20-13-6-16-14-21(20)22(16)25/h4-14H,1-3H3
InChIKeyPLNZGHCWUJXTFM-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
(4-tert-butylphenoxy)methanethioic S-acid
CID 87914194
2,3-bis(4-tert-butylphenyl)anthracene-9,10-dione
CID 135067467
bis(4-tert-butylphenyl) propanedioate
CID 56991121
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione
CID 157366555
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate
CID 3571413
bis(4-methylphenyl) carbonate;ethane
CID 145416039
4-(4-tert-butylphenyl)-3-(dimethylsulfamoyl)benzoic acid
CID 16768903
2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate
CID 176583525

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate?
The IUPAC name of (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate (CID 141003264) is (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate.
What is the SMILES notation for (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate?
The canonical SMILES for (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate is CC(C)(C)c1ccc(OC(=O)Oc2ccc(-c3ccc4cc3C4=O)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate?
The InChIKey is PLNZGHCWUJXTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4/c1-24(2,3)17-7-11-19(12-8-17)28-23(26)27-18-9-4-15(5-10-18)20-13-6-16-14-21(20)22(16)25/h4-14H,1-3H3.
What are the key properties of (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate?
(4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate has a molecular weight of 372.42 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate is sourced from PubChem (CID 141003264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).