[(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate

C19H18O4 — CID 102390026

IUPAC[(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate
SMILESC=CCC(C(=O)c1ccccc1)/C(=C/c1ccco1)OC(C)=O
InChIInChI=1S/C19H18O4/c1-3-8-17(19(21)15-9-5-4-6-10-15)18(23-14(2)20)13-16-11-7-12-22-16/h3-7,9-13,17H,1,8H2,2H3/b18-13-
InChIKeyYAVYOYMKCRPFCQ-AQTBWJFISA-N
MW310.35 g/mol
LogP4.26
Rot. Bonds7

About [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate

[(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate (PubChem CID 102390026) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate
PubChem CID102390026
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name[(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate
SMILESC=CCC(C(=O)c1ccccc1)/C(=C/c1ccco1)OC(C)=O
InChIInChI=1S/C19H18O4/c1-3-8-17(19(21)15-9-5-4-6-10-15)18(23-14(2)20)13-16-11-7-12-22-16/h3-7,9-13,17H,1,8H2,2H3/b18-13-
InChIKeyYAVYOYMKCRPFCQ-AQTBWJFISA-N
XLogP4.26
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate?
The IUPAC name of [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate (CID 102390026) is [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate.
What is the SMILES notation for [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate?
The canonical SMILES for [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate is C=CCC(C(=O)c1ccccc1)/C(=C/c1ccco1)OC(C)=O.
What is the InChIKey of [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate?
The InChIKey is YAVYOYMKCRPFCQ-AQTBWJFISA-N. The full InChI is InChI=1S/C19H18O4/c1-3-8-17(19(21)15-9-5-4-6-10-15)18(23-14(2)20)13-16-11-7-12-22-16/h3-7,9-13,17H,1,8H2,2H3/b18-13-.
What are the key properties of [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate?
[(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate has a molecular weight of 310.35 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate is sourced from PubChem (CID 102390026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).