(4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate

C20H18O5 — CID 166045571

IUPAC(4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate
SMILESC=CC(=C)OCCOC(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H18O5/c1-3-15(2)23-13-14-24-20(22)25-18-11-9-17(10-12-18)19(21)16-7-5-4-6-8-16/h3-12H,1-2,13-14H2
InChIKeyBQHYNXXQXNWRAB-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.15
Rot. Bonds8

About (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate

(4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate (PubChem CID 166045571) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate
PubChem CID166045571
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate
SMILESC=CC(=C)OCCOC(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H18O5/c1-3-15(2)23-13-14-24-20(22)25-18-11-9-17(10-12-18)19(21)16-7-5-4-6-8-16/h3-12H,1-2,13-14H2
InChIKeyBQHYNXXQXNWRAB-UHFFFAOYSA-N
XLogP4.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzoylphenoxy)carbonyloxypropyl prop-2-enoate
CID 22892324
4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid
CID 89276570
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321
[4-(4-benzoylphenoxy)carbonyloxyphenyl] prop-2-enoate
CID 151151993
(4-benzoylphenyl) ethenyl carbonate
CID 18547361
(4-benzoylphenyl) 2-aminoacetate
CID 174837870
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
chloroethene;diphenylmethanone
CID 159955636
dec-9-enyl phenyl carbonate
CID 90888843
(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate
CID 11022873
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate?
The IUPAC name of (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate (CID 166045571) is (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate.
What is the SMILES notation for (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate?
The canonical SMILES for (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate is C=CC(=C)OCCOC(=O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate?
The InChIKey is BQHYNXXQXNWRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-3-15(2)23-13-14-24-20(22)25-18-11-9-17(10-12-18)19(21)16-7-5-4-6-8-16/h3-12H,1-2,13-14H2.
What are the key properties of (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate?
(4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate has a molecular weight of 338.36 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate is sourced from PubChem (CID 166045571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).