[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate

C21H20O5 — CID 2315848

IUPAC[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate
SMILESCC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C21H20O5/c1-14(2)25-21(24)19(15(3)22)13-16-9-11-18(12-10-16)26-20(23)17-7-5-4-6-8-17/h4-14H,1-3H3/b19-13-
InChIKeyKVMGXKOHIGBNEF-UYRXBGFRSA-N
MW352.39 g/mol
LogP3.83
Rot. Bonds6

About [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate

[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate (PubChem CID 2315848) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate
PubChem CID2315848
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate
SMILESCC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C21H20O5/c1-14(2)25-21(24)19(15(3)22)13-16-9-11-18(12-10-16)26-20(23)17-7-5-4-6-8-17/h4-14H,1-3H3/b19-13-
InChIKeyKVMGXKOHIGBNEF-UYRXBGFRSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate?
The IUPAC name of [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate (CID 2315848) is [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate.
What is the SMILES notation for [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate?
The canonical SMILES for [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate is CC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)C.
What is the InChIKey of [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate?
The InChIKey is KVMGXKOHIGBNEF-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H20O5/c1-14(2)25-21(24)19(15(3)22)13-16-9-11-18(12-10-16)26-20(23)17-7-5-4-6-8-17/h4-14H,1-3H3/b19-13-.
What are the key properties of [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate?
[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate has a molecular weight of 352.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate is sourced from PubChem (CID 2315848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).